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

C23H21ClFN5O — CID 154636088

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C23H21ClFN5O/c1-13-15(12-29-30(13)14-9-23(2,31)10-14)21-20(22-26-7-4-8-27-22)16(11-28-21)19-17(24)5-3-6-18(19)25/h3-8,11-12,14,28,31H,9-10H2,1-2H3
InChIKeyAPSMVUVQVYXZDC-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.19
Rot. Bonds4

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

3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636088) 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-2-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-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636088
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C23H21ClFN5O/c1-13-15(12-29-30(13)14-9-23(2,31)10-14)21-20(22-26-7-4-8-27-22)16(11-28-21)19-17(24)5-3-6-18(19)25/h3-8,11-12,14,28,31H,9-10H2,1-2H3
InChIKeyAPSMVUVQVYXZDC-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

3-(1-(2,6-dichloro-3-fluorophenyl)ethyl)-2-methyl-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (6)
CID 118988689
2-(2-Chloro-6-fluoro-phenyl)-5-(2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71603470
2-(2-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 118729984
US20230339900, Example 76
CID 162761048
(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 25147503
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
US11352340, Example 7
CID 129315512
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-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-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636088) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-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-2-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-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CC(C)(O)C1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is APSMVUVQVYXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-13-15(12-29-30(13)14-9-23(2,31)10-14)21-20(22-26-7-4-8-27-22)16(11-28-21)19-17(24)5-3-6-18(19)25/h3-8,11-12,14,28,31H,9-10H2,1-2H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrimidin-2-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-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).