6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide

C48H59F2N5O5 — CID 135294113

IUPAC6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
SMILESCCCOc1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC(C)C(C)CC(C)(C)NC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)nc2)cc(F)c1C
InChIInChI=1S/C48H59F2N5O5/c1-11-18-60-42-23-31(43(56)52-26-47(6,7)8)12-16-36(42)37-19-33(21-39(49)28(37)3)44(57)53-30(5)27(2)24-48(9,10)55-46(59)32-13-17-41(51-25-32)38-20-34(22-40(50)29(38)4)45(58)54-35-14-15-35/h12-13,16-17,19-23,25,27,30,35H,11,14-15,18,24,26H2,1-10H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59)
InChIKeyFUKFMGCQXXJQLO-UHFFFAOYSA-N
MW824.03 g/mol
LogP9.12
Rot. Bonds16

About 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide

6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide (PubChem CID 135294113) has the molecular formula C48H59F2N5O5 and a molecular weight of 824.03 g/mol. Its IUPAC name is 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
PubChem CID135294113
Molecular FormulaC48H59F2N5O5
Molecular Weight824.03 g/mol
Exact Mass823.45
IUPAC Name6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
SMILESCCCOc1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC(C)C(C)CC(C)(C)NC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)nc2)cc(F)c1C
InChIInChI=1S/C48H59F2N5O5/c1-11-18-60-42-23-31(43(56)52-26-47(6,7)8)12-16-36(42)37-19-33(21-39(49)28(37)3)44(57)53-30(5)27(2)24-48(9,10)55-46(59)32-13-17-41(51-25-32)38-20-34(22-40(50)29(38)4)45(58)54-35-14-15-35/h12-13,16-17,19-23,25,27,30,35H,11,14-15,18,24,26H2,1-10H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59)
InChIKeyFUKFMGCQXXJQLO-UHFFFAOYSA-N
XLogP9.12
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.03
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(2-morpholin-4-ylethoxy)phenyl]-5-fluoro-4-methylbenzamide
CID 11352757
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentylpyridine-3-carboxamide
CID 135283535
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentan-3-ylpyridine-3-carboxamide
CID 68680738
N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
CID 135294019
ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate
CID 143691455
N-(2,2-dimethylpropyl)-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 135283637
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 89159746
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785

Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide (CID 135294113) is 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide is CCCOc1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC(C)C(C)CC(C)(C)NC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)nc2)cc(F)c1C.
What is the InChIKey of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide?
The InChIKey is FUKFMGCQXXJQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59F2N5O5/c1-11-18-60-42-23-31(43(56)52-26-47(6,7)8)12-16-36(42)37-19-33(21-39(49)28(37)3)44(57)53-30(5)27(2)24-48(9,10)55-46(59)32-13-17-41(51-25-32)38-20-34(22-40(50)29(38)4)45(58)54-35-14-15-35/h12-13,16-17,19-23,25,27,30,35H,11,14-15,18,24,26H2,1-10H3,(H,52,56)(H,53,57)(H,54,58)(H,55,59).
What are the key properties of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide?
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide has a molecular weight of 824.03 g/mol, XLogP of 9.12, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135294113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).