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

C24H27F4N5O2 — CID 145359932

IUPACN-[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
SMILESCC1CN(c2cc(F)c(C3=CCNC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
InChIInChI=1S/C24H27F4N5O2/c1-13-11-33(12-14(2)32(13)3)21-8-19(25)16(15-4-5-29-9-15)6-20(21)31-23(35)17-10-30-22(34)7-18(17)24(26,27)28/h4,6-8,10,13-14,29H,5,9,11-12H2,1-3H3,(H,30,34)(H,31,35)/t13-,14?/m1/s1
InChIKeyTWDKTMVNVMLWIN-KWCCSABGSA-N
MW493.51 g/mol
LogP3.30
Rot. Bonds4

About 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

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 (PubChem CID 145359932) has the molecular formula C24H27F4N5O2 and a molecular weight of 493.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145359932
Molecular FormulaC24H27F4N5O2
Molecular Weight493.51 g/mol
Exact Mass493.21
IUPAC NameN-[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
SMILESCC1CN(c2cc(F)c(C3=CCNC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
InChIInChI=1S/C24H27F4N5O2/c1-13-11-33(12-14(2)32(13)3)21-8-19(25)16(15-4-5-29-9-15)6-20(21)31-23(35)17-10-30-22(34)7-18(17)24(26,27)28/h4,6-8,10,13-14,29H,5,9,11-12H2,1-3H3,(H,30,34)(H,31,35)/t13-,14?/m1/s1
InChIKeyTWDKTMVNVMLWIN-KWCCSABGSA-N
XLogP3.30
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2cc(F)c(C3=CCNC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C.
What is the InChIKey of 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?
The InChIKey is TWDKTMVNVMLWIN-KWCCSABGSA-N. The full InChI is InChI=1S/C24H27F4N5O2/c1-13-11-33(12-14(2)32(13)3)21-8-19(25)16(15-4-5-29-9-15)6-20(21)31-23(35)17-10-30-22(34)7-18(17)24(26,27)28/h4,6-8,10,13-14,29H,5,9,11-12H2,1-3H3,(H,30,34)(H,31,35)/t13-,14?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145359932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).