2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C25H19ClFN5O — CID 25093239

IUPAC2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C25H19ClFN5O/c1-14-22(25(33)30-20-10-11-21-17(12-20)13-28-32-21)23(15-4-8-19(27)9-5-15)31-24(29-14)16-2-6-18(26)7-3-16/h2-13,23H,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyAWRVIPPIMTUXRX-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.36
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 25093239) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID25093239
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C25H19ClFN5O/c1-14-22(25(33)30-20-10-11-21-17(12-20)13-28-32-21)23(15-4-8-19(27)9-5-15)31-24(29-14)16-2-6-18(26)7-3-16/h2-13,23H,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyAWRVIPPIMTUXRX-UHFFFAOYSA-N
XLogP5.36
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 25093239) is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is AWRVIPPIMTUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-14-22(25(33)30-20-10-11-21-17(12-20)13-28-32-21)23(15-4-8-19(27)9-5-15)31-24(29-14)16-2-6-18(26)7-3-16/h2-13,23H,1H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 25093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).