N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide

C28H28F4N8O3 — CID 177031496

About N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide

N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide (PubChem CID 177031496) has the molecular formula C28H28F4N8O3 and a molecular weight of 600.58 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 177031496
• Molecular Formula: C28H28F4N8O3
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide
• SMILES: COc1ncnc(NC23CC(c4ncn[nH]4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H28F4N8O3/c1-43-24-19(21(33-11-34-24)39-27-8-26(9-27,10-27)25-35-12-36-40-25)23(42)38-20-14-3-2-13(6-14)18(20)22(41)37-15-4-5-17(29)16(7-15)28(30,31)32/h4-5,7,11-14,18,20H,2-3,6,8-10H2,1H3,(H,37,41)(H,38,42)(H,33,34,39)(H,35,36,40)/t13-,14+,18+,20-,26?,27?/m1/s1
• InChIKey: WHUNGDLLMMBBIV-CQXCUOJBSA-N
• XLogP: 3.83
• TPSA: 146.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide (CID 177031496) is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide is COc1ncnc(NC23CC(c4ncn[nH]4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide?

The InChIKey is WHUNGDLLMMBBIV-CQXCUOJBSA-N. The full InChI is InChI=1S/C28H28F4N8O3/c1-43-24-19(21(33-11-34-24)39-27-8-26(9-27,10-27)25-35-12-36-40-25)23(42)38-20-14-3-2-13(6-14)18(20)22(41)37-15-4-5-17(29)16(7-15)28(30,31)32/h4-5,7,11-14,18,20H,2-3,6,8-10H2,1H3,(H,37,41)(H,38,42)(H,33,34,39)(H,35,36,40)/t13-,14+,18+,20-,26?,27?/m1/s1.

What are the key properties of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide?

N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide has a molecular weight of 600.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).