N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide

C33H38ClF2N5O2 — CID 10304348

About N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide

N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide (PubChem CID 10304348) has the molecular formula C33H38ClF2N5O2 and a molecular weight of 610.15 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
• PubChem CID: 10304348
• Molecular Formula: C33H38ClF2N5O2
• Molecular Weight: 610.15 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
• SMILES: C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C33H38ClF2N5O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42)/t20-,28-,29?/m0/s1
• InChIKey: ANELYYNVYLVLMR-GMRHYOKPSA-N
• XLogP: 6.12
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.15
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide (CID 10304348) is N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide is C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide?

The InChIKey is ANELYYNVYLVLMR-GMRHYOKPSA-N. The full InChI is InChI=1S/C33H38ClF2N5O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42)/t20-,28-,29?/m0/s1.

What are the key properties of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide?

N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide has a molecular weight of 610.15 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10304348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).