N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide

C21H20FN7O — CID 165389673

IUPACN-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn(C)c2)n1)c1cccc(F)c1
InChIInChI=1S/C21H20FN7O/c1-13(14-5-4-6-17(22)7-14)25-21(30)19-8-18(15-9-23-28(2)11-15)26-20(27-19)16-10-24-29(3)12-16/h4-13H,1-3H3,(H,25,30)/t13-/m0/s1
InChIKeyZDOIFJCPWBJHQC-ZDUSSCGKSA-N
MW405.44 g/mol
LogP2.91
Rot. Bonds5

About N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide

N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide (PubChem CID 165389673) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
PubChem CID165389673
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC NameN-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn(C)c2)n1)c1cccc(F)c1
InChIInChI=1S/C21H20FN7O/c1-13(14-5-4-6-17(22)7-14)25-21(30)19-8-18(15-9-23-28(2)11-15)26-20(27-19)16-10-24-29(3)12-16/h4-13H,1-3H3,(H,25,30)/t13-/m0/s1
InChIKeyZDOIFJCPWBJHQC-ZDUSSCGKSA-N
XLogP2.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 165389665
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 175427773
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 165389701
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739
6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide
CID 176871807
6-(4-chlorophenyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 175427756
N-[1-(3-fluorophenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334811
5-amino-N-[1-(3-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 81317430
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
N-[1-(3-fluorophenyl)ethyl]-4-sulfanylbenzamide
CID 107025556
6-(3-fluorophenyl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70976846
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 178053561

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide (CID 165389673) is N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2cnn(C)c2)nc(-c2cnn(C)c2)n1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The InChIKey is ZDOIFJCPWBJHQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-13(14-5-4-6-17(22)7-14)25-21(30)19-8-18(15-9-23-28(2)11-15)26-20(27-19)16-10-24-29(3)12-16/h4-13H,1-3H3,(H,25,30)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 165389673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).