3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

C23H21ClFN5O — CID 154636061

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ccncn2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C23H21ClFN5O/c1-13-15(11-29-30(13)14-8-23(2,31)9-14)22-21(19-6-7-26-12-28-19)16(10-27-22)20-17(24)4-3-5-18(20)25/h3-7,10-12,14,27,31H,8-9H2,1-2H3
InChIKeyGDRHKEPZHADAKD-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.19
Rot. Bonds4

About 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636061) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636061
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ccncn2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C23H21ClFN5O/c1-13-15(11-29-30(13)14-8-23(2,31)9-14)22-21(19-6-7-26-12-28-19)16(10-27-22)20-17(24)4-3-5-18(20)25/h3-7,10-12,14,27,31H,8-9H2,1-2H3
InChIKeyGDRHKEPZHADAKD-UHFFFAOYSA-N
XLogP5.19
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Chloro-6-fluoro-phenyl)-5-(2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71603470
3-[[4-[6-Chloro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
CID 11509509
2-(2-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 118729984
2-[1-[6-[[4-Chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
CID 134440025
2-[1-[6-[[4-Chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
CID 134440225
1-[1-[6-[[4-Chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol
CID 134440367
3-[[5-(1-Methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 121357785
2-Methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol
CID 121357839
2-[1-[6-[[4-Chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
CID 134440815
6-(4-chloro-3-fluorophenyl)-N-[1-[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]ethyl]-2-methylpyrimidin-4-amine
CID 70977483
6-(4-chloro-3-fluorophenyl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 70977726
(2R,3R)-3-[4-(5-chloro-2-pyridinyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16118211

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636061) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ccncn2)cnn1C1CC(C)(O)C1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is GDRHKEPZHADAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-13-15(11-29-30(13)14-8-23(2,31)9-14)22-21(19-6-7-26-12-28-19)16(10-27-22)20-17(24)4-3-5-18(20)25/h3-7,10-12,14,27,31H,8-9H2,1-2H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 437.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).