6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide

C34H28FN5O2 — CID 176551694

IUPAC6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide
SMILESCc1cc(NC(=O)c2cccc3cc(-c4cccc5c4c(N)nn5C(=O)[C@@H](N)Cc4ccccc4)ccc23)ccc1F
InChIInChI=1S/C34H28FN5O2/c1-20-17-24(14-16-28(20)35)38-33(41)27-11-5-9-22-19-23(13-15-25(22)27)26-10-6-12-30-31(26)32(37)39-40(30)34(42)29(36)18-21-7-3-2-4-8-21/h2-17,19,29H,18,36H2,1H3,(H2,37,39)(H,38,41)/t29-/m0/s1
InChIKeyPKDSMIFWSCHLFL-LJAQVGFWSA-N
MW557.63 g/mol
LogP6.35
Rot. Bonds6

About 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide

6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide (PubChem CID 176551694) has the molecular formula C34H28FN5O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide
PubChem CID176551694
Molecular FormulaC34H28FN5O2
Molecular Weight557.63 g/mol
Exact Mass557.22
IUPAC Name6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide
SMILESCc1cc(NC(=O)c2cccc3cc(-c4cccc5c4c(N)nn5C(=O)[C@@H](N)Cc4ccccc4)ccc23)ccc1F
InChIInChI=1S/C34H28FN5O2/c1-20-17-24(14-16-28(20)35)38-33(41)27-11-5-9-22-19-23(13-15-25(22)27)26-10-6-12-30-31(26)32(37)39-40(30)34(42)29(36)18-21-7-3-2-4-8-21/h2-17,19,29H,18,36H2,1H3,(H2,37,39)(H,38,41)/t29-/m0/s1
InChIKeyPKDSMIFWSCHLFL-LJAQVGFWSA-N
XLogP6.35
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-amino-1H-indazol-4-yl)-N-(3-fluoro-4-methylphenyl)naphthalene-1-carboxamide
CID 90644667
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
6-(3-amino-7-fluoro-1H-indazol-4-yl)-N-phenylnaphthalene-1-carboxamide
CID 118331347
(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
CID 157359086
3-amino-N-(4-fluoro-3-methylphenyl)-2-methylbenzamide
CID 62811033
5-amino-N-(4-fluoro-3-methylphenyl)-2-methylpyridine-3-carboxamide
CID 62811391
N-(2-phenylbenzotriazol-5-yl)naphthalene-1-carboxamide
CID 3116204
6-(3-amino-1H-indazol-4-yl)-N-(3-nitrophenyl)naphthalene-1-carboxamide
CID 118331335
1-[2-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 54912273
2-amino-N-(4-fluoro-3-methylphenyl)-2-phenylacetamide
CID 55118745
N-(3-fluoro-4-hydroxyphenyl)naphthalene-1-carboxamide
CID 64781251
1-[4-(1-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 25134849

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide?
The IUPAC name of 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide (CID 176551694) is 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide.
What is the SMILES notation for 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide?
The canonical SMILES for 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide is Cc1cc(NC(=O)c2cccc3cc(-c4cccc5c4c(N)nn5C(=O)[C@@H](N)Cc4ccccc4)ccc23)ccc1F.
What is the InChIKey of 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide?
The InChIKey is PKDSMIFWSCHLFL-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H28FN5O2/c1-20-17-24(14-16-28(20)35)38-33(41)27-11-5-9-22-19-23(13-15-25(22)27)26-10-6-12-30-31(26)32(37)39-40(30)34(42)29(36)18-21-7-3-2-4-8-21/h2-17,19,29H,18,36H2,1H3,(H2,37,39)(H,38,41)/t29-/m0/s1.
What are the key properties of 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide?
6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide is sourced from PubChem (CID 176551694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).