N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide

C29H31F3N4O3 — CID 70655923

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C29H31F3N4O3/c1-15-10-16(11-24(33)28(15,2)38)18-6-9-34-14-23(18)36-27(37)22-5-4-19(30)26(35-22)25-20(31)12-17(13-21(25)32)29(39)7-3-8-29/h4-6,9,12-16,24,38-39H,3,7-8,10-11,33H2,1-2H3,(H,36,37)/t15-,16+,24+,28+/m0/s1
InChIKeyZTVQULWACKTNHJ-DEFIUKHDSA-N
MW540.59 g/mol
LogP4.78
Rot. Bonds5

About N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655923) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70655923
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O
InChIInChI=1S/C29H31F3N4O3/c1-15-10-16(11-24(33)28(15,2)38)18-6-9-34-14-23(18)36-27(37)22-5-4-19(30)26(35-22)25-20(31)12-17(13-21(25)32)29(39)7-3-8-29/h4-6,9,12-16,24,38-39H,3,7-8,10-11,33H2,1-2H3,(H,36,37)/t15-,16+,24+,28+/m0/s1
InChIKeyZTVQULWACKTNHJ-DEFIUKHDSA-N
XLogP4.78
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655127
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 66556729
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 66555037
6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70660752
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 66555377
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide
CID 70655925
methyl N-amino-N-[(2S,4R)-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methylcyclohexyl]carbamate
CID 118063010
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655697
N-[4-[(6R,8R,10S)-6-amino-10-methyl-1,4-dioxaspiro[4.5]decan-8-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72551164
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655187
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655383

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70655923) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@]1(C)O.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is ZTVQULWACKTNHJ-DEFIUKHDSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-15-10-16(11-24(33)28(15,2)38)18-6-9-34-14-23(18)36-27(37)22-5-4-19(30)26(35-22)25-20(31)12-17(13-21(25)32)29(39)7-3-8-29/h4-6,9,12-16,24,38-39H,3,7-8,10-11,33H2,1-2H3,(H,36,37)/t15-,16+,24+,28+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).