4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid

C100H100ClF9N20O10 — CID 162169862

About 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid

4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid (PubChem CID 162169862) has the molecular formula C100H100ClF9N20O10 and a molecular weight of 1948.46 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid
• PubChem CID: 162169862
• Molecular Formula: C100H100ClF9N20O10
• Molecular Weight: 1948.46 g/mol
• Exact Mass: 1946.75
• IUPAC Name: 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid
• SMILES: CC1(C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.CC1([C@@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CC1.CC1([C@@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCC1.CC1([C@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CC1.CC1([C@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCC1
• InChI: InChI=1S/C22H24ClFN4O2.2C20H20F2N4O2.2C19H18F2N4O2/c1-22(5-3-2-4-6-22)13(8-19(29)30)7-18-17(24)12-27-21(28-18)16-11-26-20-15(16)9-14(23)10-25-20;2*1-20(3-2-4-20)11(6-17(27)28)5-16-15(22)10-25-19(26-16)14-9-24-18-13(14)7-12(21)8-23-18;2*1-19(2-3-19)10(5-16(26)27)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17/h9-13H,2-8H2,1H3,(H,25,26)(H,29,30);2*7-11H,2-6H2,1H3,(H,23,24)(H,27,28);2*6-10H,2-5H2,1H3,(H,22,23)(H,26,27)/t;2*11-;2*10-/m.1010/s1
• InChIKey: ZNQJNKWZJRASQG-DUCMPTRRSA-N
• XLogP: 21.12
• TPSA: 458.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.46
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid?

The IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid (CID 162169862) is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid.

What is the SMILES notation for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid?

The canonical SMILES for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid is CC1(C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.CC1([C@@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CC1.CC1([C@@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCC1.CC1([C@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CC1.CC1([C@H](CC(=O)O)Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCC1.

What is the InChIKey of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid?

The InChIKey is ZNQJNKWZJRASQG-DUCMPTRRSA-N. The full InChI is InChI=1S/C22H24ClFN4O2.2C20H20F2N4O2.2C19H18F2N4O2/c1-22(5-3-2-4-6-22)13(8-19(29)30)7-18-17(24)12-27-21(28-18)16-11-26-20-15(16)9-14(23)10-25-20;2*1-20(3-2-4-20)11(6-17(27)28)5-16-15(22)10-25-19(26-16)14-9-24-18-13(14)7-12(21)8-23-18;2*1-19(2-3-19)10(5-16(26)27)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17/h9-13H,2-8H2,1H3,(H,25,26)(H,29,30);2*7-11H,2-6H2,1H3,(H,23,24)(H,27,28);2*6-10H,2-5H2,1H3,(H,22,23)(H,26,27)/t;2*11-;2*10-/m.1010/s1.

What are the key properties of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid?

4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid has a molecular weight of 1948.46 g/mol, XLogP of 21.12, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclobutyl)butanoic acid;(3R)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid;(3S)-4-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(1-methylcyclopropyl)butanoic acid is sourced from PubChem (CID 162169862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).