N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C29H28F3N7O — CID 91937638

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC=C(C)c1cn([C@@H]2[C@H](N)C[C@H](c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1
InChIInChI=1S/C29H28F3N7O/c1-15(2)25-14-39(38-37-25)28-16(3)11-17(12-22(28)33)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)5-4-6-20(26)31/h4-10,13-14,16-17,22,28H,1,11-12,33H2,2-3H3,(H,36,40)/t16-,17+,22+,28-/m0/s1
InChIKeyRGZGZMHXTYKFAM-VEAWDGRHSA-N
MW547.59 g/mol
LogP5.52
Rot. Bonds6

About N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937638) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID91937638
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC=C(C)c1cn([C@@H]2[C@H](N)C[C@H](c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1
InChIInChI=1S/C29H28F3N7O/c1-15(2)25-14-39(38-37-25)28-16(3)11-17(12-22(28)33)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)5-4-6-20(26)31/h4-10,13-14,16-17,22,28H,1,11-12,33H2,2-3H3,(H,36,40)/t16-,17+,22+,28-/m0/s1
InChIKeyRGZGZMHXTYKFAM-VEAWDGRHSA-N
XLogP5.52
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Lgh-447
CID 44814409
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 59226389
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68187480
N-(6-phenyl-3-pyridinyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134141860
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 127041542
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 127042183
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-2-carboxamide;hydrochloride
CID 145968016
N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819697
3-amino-N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide
CID 46178460

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 91937638) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C=C(C)c1cn([C@@H]2[C@H](N)C[C@H](c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is RGZGZMHXTYKFAM-VEAWDGRHSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-15(2)25-14-39(38-37-25)28-16(3)11-17(12-22(28)33)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)5-4-6-20(26)31/h4-10,13-14,16-17,22,28H,1,11-12,33H2,2-3H3,(H,36,40)/t16-,17+,22+,28-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).