(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C22H22FN5O3 — CID 70794769

IUPAC(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCc1cc2cnn(CCO)c2cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3/c1-13-9-15-11-24-28(7-8-29)19(15)10-18(13)25-21(30)17-12-27(2)22(31)26-20(17)14-3-5-16(23)6-4-14/h3-6,9-12,20,29H,7-8H2,1-2H3,(H,25,30)(H,26,31)/t20-/m0/s1
InChIKeyCVIKFBSOQIZOOY-FQEVSTJZSA-N
MW423.45 g/mol
LogP2.69
Rot. Bonds5

About (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 70794769) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID70794769
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCc1cc2cnn(CCO)c2cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3/c1-13-9-15-11-24-28(7-8-29)19(15)10-18(13)25-21(30)17-12-27(2)22(31)26-20(17)14-3-5-16(23)6-4-14/h3-6,9-12,20,29H,7-8H2,1-2H3,(H,25,30)(H,26,31)/t20-/m0/s1
InChIKeyCVIKFBSOQIZOOY-FQEVSTJZSA-N
XLogP2.69
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 70794769) is (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is Cc1cc2cnn(CCO)c2cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is CVIKFBSOQIZOOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-13-9-15-11-24-28(7-8-29)19(15)10-18(13)25-21(30)17-12-27(2)22(31)26-20(17)14-3-5-16(23)6-4-14/h3-6,9-12,20,29H,7-8H2,1-2H3,(H,25,30)(H,26,31)/t20-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
(6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-N-[1-(2-hydroxyethyl)-5-methylindazol-6-yl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 70794769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).