N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide

C28H25FN4O3 — CID 90916059

IUPACN-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](C(=O)NC2CC2)c2ccccc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C28H25FN4O3/c1-36-26-21(27(34)31-25(18-5-3-2-4-6-18)28(35)30-20-12-13-20)14-16-23-24(26)22(32-33-23)15-9-17-7-10-19(29)11-8-17/h2-11,14-16,20,25H,12-13H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyMISRNTICQAFCEB-VWLOTQADSA-N
MW484.53 g/mol
LogP4.63
Rot. Bonds8

About N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide

N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 90916059) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID90916059
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](C(=O)NC2CC2)c2ccccc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C28H25FN4O3/c1-36-26-21(27(34)31-25(18-5-3-2-4-6-18)28(35)30-20-12-13-20)14-16-23-24(26)22(32-33-23)15-9-17-7-10-19(29)11-8-17/h2-11,14-16,20,25H,12-13H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyMISRNTICQAFCEB-VWLOTQADSA-N
XLogP4.63
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide (CID 90916059) is N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](C(=O)NC2CC2)c2ccccc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is MISRNTICQAFCEB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-36-26-21(27(34)31-25(18-5-3-2-4-6-18)28(35)30-20-12-13-20)14-16-23-24(26)22(32-33-23)15-9-17-7-10-19(29)11-8-17/h2-11,14-16,20,25H,12-13H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 90916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).