N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C28H27F4N7O3 — CID 163624952

IUPACN-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(C=O)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C28H27F4N7O3/c1-15-11-39(12-16(2)36-15)24-7-22(29)19(18-3-4-38(13-18)27-34-8-17(14-40)9-35-27)5-23(24)37-26(42)20-10-33-25(41)6-21(20)28(30,31)32/h3,5-10,14-16,36H,4,11-13H2,1-2H3,(H,33,41)(H,37,42)/t15-,16+
InChIKeyHRFSCUUTIJZKRW-IYBDPMFKSA-N
MW585.56 g/mol
LogP3.48
Rot. Bonds6

About N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 163624952) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID163624952
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC NameN-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(C=O)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C28H27F4N7O3/c1-15-11-39(12-16(2)36-15)24-7-22(29)19(18-3-4-38(13-18)27-34-8-17(14-40)9-35-27)5-23(24)37-26(42)20-10-33-25(41)6-21(20)28(30,31)32/h3,5-10,14-16,36H,4,11-13H2,1-2H3,(H,33,41)(H,37,42)/t15-,16+
InChIKeyHRFSCUUTIJZKRW-IYBDPMFKSA-N
XLogP3.48
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-5-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541587
N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542333
(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 137377209
4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 145360045
N-[5-(2,5-dihydro-1H-pyrrol-3-yl)-4-fluoro-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 145359932
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
CID 172768766
N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542231
N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542485
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458734
N-[5-[2-(dimethylamino)pyrimidin-5-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542495
N-[4-fluoro-5-(5-methyl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376809
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355044

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 163624952) is N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(C=O)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1.
What is the InChIKey of N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is HRFSCUUTIJZKRW-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-15-11-39(12-16(2)36-15)24-7-22(29)19(18-3-4-38(13-18)27-34-8-17(14-40)9-35-27)5-23(24)37-26(42)20-10-33-25(41)6-21(20)28(30,31)32/h3,5-10,14-16,36H,4,11-13H2,1-2H3,(H,33,41)(H,37,42)/t15-,16+.
What are the key properties of N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(5-formylpyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 163624952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).