tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate

C32H33F3N8O3 — CID 172626558

About tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 172626558) has the molecular formula C32H33F3N8O3 and a molecular weight of 634.66 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 172626558
• Molecular Formula: C32H33F3N8O3
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.26
• IUPAC Name: tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
• SMILES: COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1C#N
• InChI: InChI=1S/C32H33F3N8O3/c1-32(2,3)46-31(44)39-21-7-6-12-42(18-21)24-13-27(37-16-22(24)20-15-38-43(17-20)30(34)35)40-26-11-10-19(14-36)29(41-26)28-23(33)8-5-9-25(28)45-4/h5,8-11,13,15-17,21,30H,6-7,12,18H2,1-4H3,(H,39,44)(H,37,40,41)/t21-/m0/s1
• InChIKey: IURWXYFMPRTAPB-NRFANRHFSA-N
• XLogP: 6.66
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate (CID 172626558) is tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1C#N.

What is the InChIKey of tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is IURWXYFMPRTAPB-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33F3N8O3/c1-32(2,3)46-31(44)39-21-7-6-12-42(18-21)24-13-27(37-16-22(24)20-15-38-43(17-20)30(34)35)40-26-11-10-19(14-36)29(41-26)28-23(33)8-5-9-25(28)45-4/h5,8-11,13,15-17,21,30H,6-7,12,18H2,1-4H3,(H,39,44)(H,37,40,41)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 634.66 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).