tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate

C30H37F5N6O3 — CID 164596773

About tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 164596773) has the molecular formula C30H37F5N6O3 and a molecular weight of 624.66 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 164596773
• Molecular Formula: C30H37F5N6O3
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.28
• IUPAC Name: tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)c(OCC(F)F)nc2n1
• InChI: InChI=1S/C30H37F5N6O3/c1-16(18-8-7-9-19(23(18)33)24(34)35)36-25-20-14-21(27(43-15-22(31)32)39-26(20)38-17(2)37-25)41-12-10-30(6,11-13-41)40-28(42)44-29(3,4)5/h7-9,14,16,22,24H,10-13,15H2,1-6H3,(H,40,42)(H,36,37,38,39)/t16-/m1/s1
• InChIKey: WYXIWVPKWIIVEK-MRXNPFEDSA-N
• XLogP: 7.11
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 164596773) is tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)c(OCC(F)F)nc2n1.

What is the InChIKey of tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is WYXIWVPKWIIVEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H37F5N6O3/c1-16(18-8-7-9-19(23(18)33)24(34)35)36-25-20-14-21(27(43-15-22(31)32)39-26(20)38-17(2)37-25)41-12-10-30(6,11-13-41)40-28(42)44-29(3,4)5/h7-9,14,16,22,24H,10-13,15H2,1-6H3,(H,40,42)(H,36,37,38,39)/t16-/m1/s1.

What are the key properties of tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 624.66 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164596773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).