4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H19F6N5O2 — CID 87407509

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)NC(=O)N1
InChIInChI=1S/C27H19F6N5O2/c1-13-22(24(39)36-20-6-7-21-17(10-20)12-34-38-21)23(37-25(40)35-13)15-4-2-14(3-5-15)16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h2-12,23H,1H3,(H,34,38)(H,36,39)(H2,35,37,40)
InChIKeyDQTBIALKOUYFPZ-UHFFFAOYSA-N
MW559.47 g/mol
LogP6.53
Rot. Bonds4

About 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 87407509) has the molecular formula C27H19F6N5O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID87407509
Molecular FormulaC27H19F6N5O2
Molecular Weight559.47 g/mol
Exact Mass559.14
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)NC(=O)N1
InChIInChI=1S/C27H19F6N5O2/c1-13-22(24(39)36-20-6-7-21-17(10-20)12-34-38-21)23(37-25(40)35-13)15-4-2-14(3-5-15)16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h2-12,23H,1H3,(H,34,38)(H,36,39)(H2,35,37,40)
InChIKeyDQTBIALKOUYFPZ-UHFFFAOYSA-N
XLogP6.53
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-(trifluoromethyl)phenyl)-N-(6-fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxamide
CID 11373846
2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
CID 118417573
Dihydropyridone indazole amide 10
CID 11189172
Gsk180736A
CID 11233873
Rho-Kinase-IN-3
CID 11269477
4-(4-fluorophenyl)-N-1H-indazol-5-yl-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxamide
CID 11360518
2-methyl-N-(3-methyl-1H-indazol-5-yl)-6-oxo-4-(4-(trifluoromethyl)phenyl)-1,4,5,6-tetrahydropyridine-3-carboxamide
CID 11453116
Dihydropyrimidine, 14
CID 11526080
2-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 11590642
4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 11597345
4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 11697546
4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(4-methylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 25093238

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 87407509) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)NC(=O)N1.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DQTBIALKOUYFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O2/c1-13-22(24(39)36-20-6-7-21-17(10-20)12-34-38-21)23(37-25(40)35-13)15-4-2-14(3-5-15)16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h2-12,23H,1H3,(H,34,38)(H,36,39)(H2,35,37,40).
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 559.47 g/mol, XLogP of 6.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 87407509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).