2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid

C30H31F4N7O4 — CID 137377310

IUPAC2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4nccc(C(=O)O)n4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H31F4N7O4/c1-16-14-41(15-17(2)39(16)3)25-12-22(31)19(18-5-8-40(9-6-18)29-35-7-4-23(38-29)28(44)45)10-24(25)37-27(43)20-13-36-26(42)11-21(20)30(32,33)34/h4-5,7,10-13,16-17H,6,8-9,14-15H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)/t16-,17+
InChIKeyZXQWYTFAAQGXQI-CALCHBBNSA-N
MW629.62 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid

2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 137377310) has the molecular formula C30H31F4N7O4 and a molecular weight of 629.62 g/mol. Its IUPAC name is 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID137377310
Molecular FormulaC30H31F4N7O4
Molecular Weight629.62 g/mol
Exact Mass629.24
IUPAC Name2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4nccc(C(=O)O)n4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H31F4N7O4/c1-16-14-41(15-17(2)39(16)3)25-12-22(31)19(18-5-8-40(9-6-18)29-35-7-4-23(38-29)28(44)45)10-24(25)37-27(43)20-13-36-26(42)11-21(20)30(32,33)34/h4-5,7,10-13,16-17H,6,8-9,14-15H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)/t16-,17+
InChIKeyZXQWYTFAAQGXQI-CALCHBBNSA-N
XLogP4.10
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid (CID 137377310) is 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid is C[C@@H]1CN(c2cc(F)c(C3=CCN(c4nccc(C(=O)O)n4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is ZXQWYTFAAQGXQI-CALCHBBNSA-N. The full InChI is InChI=1S/C30H31F4N7O4/c1-16-14-41(15-17(2)39(16)3)25-12-22(31)19(18-5-8-40(9-6-18)29-35-7-4-23(38-29)28(44)45)10-24(25)37-27(43)20-13-36-26(42)11-21(20)30(32,33)34/h4-5,7,10-13,16-17H,6,8-9,14-15H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)/t16-,17+.
What are the key properties of 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid?
2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 629.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 137377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).