6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide

C27H31F3N4O5 — CID 166820265

IUPAC6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(=O)CF)n1
InChIInChI=1S/C27H31F3N4O5/c1-33(2)26(37)20-5-3-4-19(32-20)13-31-25(36)21-10-18(14-34(21)24(35)12-28)17-8-9-22(39-27(29)30)23(11-17)38-15-16-6-7-16/h3-5,8-9,11,16,18,21,27H,6-7,10,12-15H2,1-2H3,(H,31,36)/t18?,21-/m1/s1
InChIKeyHJBKOMBBVIEAQY-BDPMCISCSA-N
MW548.56 g/mol
LogP3.14
Rot. Bonds11

About 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide

6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 166820265) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID166820265
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(=O)CF)n1
InChIInChI=1S/C27H31F3N4O5/c1-33(2)26(37)20-5-3-4-19(32-20)13-31-25(36)21-10-18(14-34(21)24(35)12-28)17-8-9-22(39-27(29)30)23(11-17)38-15-16-6-7-16/h3-5,8-9,11,16,18,21,27H,6-7,10,12-15H2,1-2H3,(H,31,36)/t18?,21-/m1/s1
InChIKeyHJBKOMBBVIEAQY-BDPMCISCSA-N
XLogP3.14
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide (CID 166820265) is 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(=O)CF)n1.
What is the InChIKey of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is HJBKOMBBVIEAQY-BDPMCISCSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-33(2)26(37)20-5-3-4-19(32-20)13-31-25(36)21-10-18(14-34(21)24(35)12-28)17-8-9-22(39-27(29)30)23(11-17)38-15-16-6-7-16/h3-5,8-9,11,16,18,21,27H,6-7,10,12-15H2,1-2H3,(H,31,36)/t18?,21-/m1/s1.
What are the key properties of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 548.56 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 166820265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).