3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide

C27H21ClFN5O — CID 134522572

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide
SMILESCc1ncc([C@H](C)NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)cn1
InChIInChI=1S/C27H21ClFN5O/c1-16(19-14-30-17(2)31-15-19)32-27(35)18-7-12-23-25(13-18)34(21-10-8-20(29)9-11-21)33-26(23)22-5-3-4-6-24(22)28/h3-16H,1-2H3,(H,32,35)/t16-/m0/s1
InChIKeyUATLWZPBFHUFFO-INIZCTEOSA-N
MW485.95 g/mol
LogP6.07
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide (PubChem CID 134522572) has the molecular formula C27H21ClFN5O and a molecular weight of 485.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide
PubChem CID134522572
Molecular FormulaC27H21ClFN5O
Molecular Weight485.95 g/mol
Exact Mass485.14
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide
SMILESCc1ncc([C@H](C)NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)cn1
InChIInChI=1S/C27H21ClFN5O/c1-16(19-14-30-17(2)31-15-19)32-27(35)18-7-12-23-25(13-18)34(21-10-8-20(29)9-11-21)33-26(23)22-5-3-4-6-24(22)28/h3-16H,1-2H3,(H,32,35)/t16-/m0/s1
InChIKeyUATLWZPBFHUFFO-INIZCTEOSA-N
XLogP6.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide (CID 134522572) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide is Cc1ncc([C@H](C)NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)cn1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide?
The InChIKey is UATLWZPBFHUFFO-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21ClFN5O/c1-16(19-14-30-17(2)31-15-19)32-27(35)18-7-12-23-25(13-18)34(21-10-8-20(29)9-11-21)33-26(23)22-5-3-4-6-24(22)28/h3-16H,1-2H3,(H,32,35)/t16-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylpyrimidin-5-yl)ethyl]indazole-6-carboxamide is sourced from PubChem (CID 134522572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).