tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea

C53H62F6N12O4 — CID 175824460

About tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea

tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 175824460) has the molecular formula C53H62F6N12O4 and a molecular weight of 1045.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea
• PubChem CID: 175824460
• Molecular Formula: C53H62F6N12O4
• Molecular Weight: 1045.15 g/mol
• Exact Mass: 1044.49
• IUPAC Name: tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)CC1.O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1cn(C2CCNCC2)c2ncc(F)cc12
• InChI: InChI=1S/C29H35F3N6O3.C24H27F3N6O/c1-28(2,3)41-27(40)37-12-8-21(9-13-37)38-17-24(22-14-19(30)15-34-25(22)38)36-26(39)35-20-4-5-23(33-16-20)18-6-10-29(31,32)11-7-18;25-16-11-19-21(14-33(22(19)30-12-16)18-5-9-28-10-6-18)32-23(34)31-17-1-2-20(29-13-17)15-3-7-24(26,27)8-4-15/h4-5,14-18,21H,6-13H2,1-3H3,(H2,35,36,39);1-2,11-15,18,28H,3-10H2,(H2,31,32,34)
• InChIKey: LLFMXCZNPJWKJB-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 185.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.15
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea?

The IUPAC name of tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea (CID 175824460) is tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea.

What is the SMILES notation for tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea?

The canonical SMILES for tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea is CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)CC1.O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1cn(C2CCNCC2)c2ncc(F)cc12.

What is the InChIKey of tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea?

The InChIKey is LLFMXCZNPJWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3.C24H27F3N6O/c1-28(2,3)41-27(40)37-12-8-21(9-13-37)38-17-24(22-14-19(30)15-34-25(22)38)36-26(39)35-20-4-5-23(33-16-20)18-6-10-29(31,32)11-7-18;25-16-11-19-21(14-33(22(19)30-12-16)18-5-9-28-10-6-18)32-23(34)31-17-1-2-20(29-13-17)15-3-7-24(26,27)8-4-15/h4-5,14-18,21H,6-13H2,1-3H3,(H2,35,36,39);1-2,11-15,18,28H,3-10H2,(H2,31,32,34).

What are the key properties of tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea?

tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 1045.15 g/mol, XLogP of 12.51, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;1-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]-3-(5-fluoro-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 175824460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).