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

C27H34F2N4O4 — CID 157023244

IUPAC6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCN1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C)n1
InChIInChI=1S/C27H34F2N4O4/c1-4-33-15-19(18-10-11-23(37-27(28)29)24(13-18)36-16-17-8-9-17)12-22(33)25(34)30-14-20-6-5-7-21(31-20)26(35)32(2)3/h5-7,10-11,13,17,19,22,27H,4,8-9,12,14-16H2,1-3H3,(H,30,34)/t19?,22-/m1/s1
InChIKeyRNJKYTZWRSEQID-AVKWCDSFSA-N
MW516.59 g/mol
LogP3.67
Rot. Bonds11

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

6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 157023244) has the molecular formula C27H34F2N4O4 and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID157023244
Molecular FormulaC27H34F2N4O4
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCN1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C)n1
InChIInChI=1S/C27H34F2N4O4/c1-4-33-15-19(18-10-11-23(37-27(28)29)24(13-18)36-16-17-8-9-17)12-22(33)25(34)30-14-20-6-5-7-21(31-20)26(35)32(2)3/h5-7,10-11,13,17,19,22,27H,4,8-9,12,14-16H2,1-3H3,(H,30,34)/t19?,22-/m1/s1
InChIKeyRNJKYTZWRSEQID-AVKWCDSFSA-N
XLogP3.67
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.67
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-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide (CID 157023244) is 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide is CCN1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C)n1.
What is the InChIKey of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is RNJKYTZWRSEQID-AVKWCDSFSA-N. The full InChI is InChI=1S/C27H34F2N4O4/c1-4-33-15-19(18-10-11-23(37-27(28)29)24(13-18)36-16-17-8-9-17)12-22(33)25(34)30-14-20-6-5-7-21(31-20)26(35)32(2)3/h5-7,10-11,13,17,19,22,27H,4,8-9,12,14-16H2,1-3H3,(H,30,34)/t19?,22-/m1/s1.
What are the key properties of 6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide?
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 3.67, 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-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 157023244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).