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

C31H34F3N7O4 — CID 177031471

IUPACN-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCOc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N7O4/c1-44-28-23(25(36-16-37-28)40-29-13-30(14-29,15-29)41-6-8-45-9-7-41)27(43)39-24-18-3-2-17(10-18)22(24)26(42)38-20-5-4-19(12-35)21(11-20)31(32,33)34/h4-5,11,16-18,22,24H,2-3,6-10,13-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1
InChIKeyCGZHVHDGFCEUCW-JPOUIQOKSA-N
MW625.65 g/mol
LogP3.58
Rot. Bonds8

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

N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (PubChem CID 177031471) has the molecular formula C31H34F3N7O4 and a molecular weight of 625.65 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
PubChem CID177031471
Molecular FormulaC31H34F3N7O4
Molecular Weight625.65 g/mol
Exact Mass625.26
IUPAC NameN-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCOc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N7O4/c1-44-28-23(25(36-16-37-28)40-29-13-30(14-29,15-29)41-6-8-45-9-7-41)27(43)39-24-18-3-2-17(10-18)22(24)26(42)38-20-5-4-19(12-35)21(11-20)31(32,33)34/h4-5,11,16-18,22,24H,2-3,6-10,13-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1
InChIKeyCGZHVHDGFCEUCW-JPOUIQOKSA-N
XLogP3.58
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (CID 177031471) is N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is COc1ncnc(NC23CC(N4CCOCC4)(C2)C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The InChIKey is CGZHVHDGFCEUCW-JPOUIQOKSA-N. The full InChI is InChI=1S/C31H34F3N7O4/c1-44-28-23(25(36-16-37-28)40-29-13-30(14-29,15-29)41-6-8-45-9-7-41)27(43)39-24-18-3-2-17(10-18)22(24)26(42)38-20-5-4-19(12-35)21(11-20)31(32,33)34/h4-5,11,16-18,22,24H,2-3,6-10,13-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)/t17-,18+,22+,24-,29?,30?/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide has a molecular weight of 625.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).