4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C30H38F3N7O3 — CID 137377608

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H38F3N7O3/c1-19-15-39(16-20(2)37(19)4)27-13-25(31)22(21-14-34-40(17-21)6-5-38-7-9-43-10-8-38)11-26(27)35-30(42)24-18-36(3)28(41)12-23(24)29(32)33/h11-14,17-20,29H,5-10,15-16H2,1-4H3,(H,35,42)/t19-,20+
InChIKeyQWMFKMARCSBQKA-BGYRXZFFSA-N
MW601.67 g/mol
LogP3.44
Rot. Bonds8

About 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 137377608) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID137377608
Molecular FormulaC30H38F3N7O3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H38F3N7O3/c1-19-15-39(16-20(2)37(19)4)27-13-25(31)22(21-14-34-40(17-21)6-5-38-7-9-43-10-8-38)11-26(27)35-30(42)24-18-36(3)28(41)12-23(24)29(32)33/h11-14,17-20,29H,5-10,15-16H2,1-4H3,(H,35,42)/t19-,20+
InChIKeyQWMFKMARCSBQKA-BGYRXZFFSA-N
XLogP3.44
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 137377608) is 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is QWMFKMARCSBQKA-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-19-15-39(16-20(2)37(19)4)27-13-25(31)22(21-14-34-40(17-21)6-5-38-7-9-43-10-8-38)11-26(27)35-30(42)24-18-36(3)28(41)12-23(24)29(32)33/h11-14,17-20,29H,5-10,15-16H2,1-4H3,(H,35,42)/t19-,20+.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 601.67 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 137377608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).