N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C29H35F4N7O3 — CID 164608238

IUPACN-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F4N7O3/c1-18-15-39(16-19(2)37(18)3)26-12-24(30)21(20-13-35-40(17-20)5-4-38-6-8-43-9-7-38)10-25(26)36-28(42)22-14-34-27(41)11-23(22)29(31,32)33/h10-14,17-19,22H,4-9,15-16H2,1-3H3,(H,36,42)/t18-,19+,22?
InChIKeyZPYGYIZQQUTIPN-QIDMFYOTSA-N
MW605.64 g/mol
LogP3.20
Rot. Bonds7

About N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608238) has the molecular formula C29H35F4N7O3 and a molecular weight of 605.64 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608238
Molecular FormulaC29H35F4N7O3
Molecular Weight605.64 g/mol
Exact Mass605.27
IUPAC NameN-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F4N7O3/c1-18-15-39(16-19(2)37(18)3)26-12-24(30)21(20-13-35-40(17-20)5-4-38-6-8-43-9-7-38)10-25(26)36-28(42)22-14-34-27(41)11-23(22)29(31,32)33/h10-14,17-19,22H,4-9,15-16H2,1-3H3,(H,36,42)/t18-,19+,22?
InChIKeyZPYGYIZQQUTIPN-QIDMFYOTSA-N
XLogP3.20
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Related Compounds

(E)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]pyridin-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568459
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridin-3-yl]prop-2-enamide
CID 126568853
US11319299, Example 21
CID 164607823
US11319299, Example 37
CID 164607838
N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
US11319299, Example 717
CID 137377608
US11319299, Example 122
CID 138551366
US11319299, Example 715
CID 138551517
US11174250, Example 60
CID 163199854
US11174250, Example 61
CID 163199855
US11319299, Example 38
CID 164607839
US11319299, Example 41
CID 164607842

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608238) is N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is ZPYGYIZQQUTIPN-QIDMFYOTSA-N. The full InChI is InChI=1S/C29H35F4N7O3/c1-18-15-39(16-19(2)37(18)3)26-12-24(30)21(20-13-35-40(17-20)5-4-38-6-8-43-9-7-38)10-25(26)36-28(42)22-14-34-27(41)11-23(22)29(31,32)33/h10-14,17-19,22H,4-9,15-16H2,1-3H3,(H,36,42)/t18-,19+,22?.
What are the key properties of N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 605.64 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).