(2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C24H23Cl2FN6O2 — CID 126686875

About (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

(2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 126686875) has the molecular formula C24H23Cl2FN6O2 and a molecular weight of 517.39 g/mol. Its IUPAC name is (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 126686875
• Molecular Formula: C24H23Cl2FN6O2
• Molecular Weight: 517.39 g/mol
• Exact Mass: 516.12
• IUPAC Name: (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: O=C(Oc1ccccc1Cl)N1CCC[C@H](CNc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
• InChI: InChI=1S/C24H23Cl2FN6O2/c25-15-8-16-17(11-30-21(16)29-10-15)22-31-12-19(27)23(32-22)28-9-14-4-3-7-33(13-14)24(34)35-20-6-2-1-5-18(20)26/h1-2,5-6,8,10-12,14,21,29-30H,3-4,7,9,13H2,(H,28,31,32)/t14-,21?/m1/s1
• InChIKey: WTKMDMZIXGUIAG-CKAQCJTGSA-N
• XLogP: 4.47
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 126686875) is (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is O=C(Oc1ccccc1Cl)N1CCC[C@H](CNc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.

What is the InChIKey of (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is WTKMDMZIXGUIAG-CKAQCJTGSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O2/c25-15-8-16-17(11-30-21(16)29-10-15)22-31-12-19(27)23(32-22)28-9-14-4-3-7-33(13-14)24(34)35-20-6-2-1-5-18(20)26/h1-2,5-6,8,10-12,14,21,29-30H,3-4,7,9,13H2,(H,28,31,32)/t14-,21?/m1/s1.

What are the key properties of (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

(2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 517.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126686875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).