tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate

C63H74F3N9O4 — CID 162620768

About tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 162620768) has the molecular formula C63H74F3N9O4 and a molecular weight of 1078.34 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate
• PubChem CID: 162620768
• Molecular Formula: C63H74F3N9O4
• Molecular Weight: 1078.34 g/mol
• Exact Mass: 1077.58
• IUPAC Name: tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(=O)N2CCC(C3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)CC2)cc1)Cc1ccc(-c2ccc3c(cnn3CC3CC3)c2)cc1
• InChI: InChI=1S/C63H74F3N9O4/c1-62(2,3)79-61(78)73(38-43-6-12-46(13-7-43)51-18-23-57-52(34-51)35-69-75(57)40-45-4-5-45)39-44-10-16-50(17-11-44)59(77)72-32-26-48(27-33-72)47-24-30-71(31-25-47)37-42-8-14-49(15-9-42)56-41-74(53-19-21-54(76)22-20-53)58-55(56)36-68-60(70-58)67-29-28-63(64,65)66/h6-18,23,34-36,41,45,47-48,53-54,76H,4-5,19-22,24-33,37-40H2,1-3H3,(H,67,68,70)
• InChIKey: WHSDRKBSHLXWSO-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 133.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.34
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate (CID 162620768) is tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)N2CCC(C3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)CC2)cc1)Cc1ccc(-c2ccc3c(cnn3CC3CC3)c2)cc1.

What is the InChIKey of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate?

The InChIKey is WHSDRKBSHLXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H74F3N9O4/c1-62(2,3)79-61(78)73(38-43-6-12-46(13-7-43)51-18-23-57-52(34-51)35-69-75(57)40-45-4-5-45)39-44-10-16-50(17-11-44)59(77)72-32-26-48(27-33-72)47-24-30-71(31-25-47)37-42-8-14-49(15-9-42)56-41-74(53-19-21-54(76)22-20-53)58-55(56)36-68-60(70-58)67-29-28-63(64,65)66/h6-18,23,34-36,41,45,47-48,53-54,76H,4-5,19-22,24-33,37-40H2,1-3H3,(H,67,68,70).

What are the key properties of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 1078.34 g/mol, XLogP of 13.07, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 162620768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).