methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

C30H32F3N5O4 — CID 91937620

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F3N5O4/c1-15-10-16(11-22(34)26(15)38-29(40)42-2)18-6-9-35-14-24(18)37-28(39)23-5-4-19(31)27(36-23)25-20(32)12-17(13-21(25)33)30(41)7-3-8-30/h4-6,9,12-16,22,26,41H,3,7-8,10-11,34H2,1-2H3,(H,37,39)(H,38,40)/t15-,16+,22+,26-/m0/s1
InChIKeyHVZQLRXKWHBUAJ-ABBVGRBHSA-N
MW583.61 g/mol
LogP4.75
Rot. Bonds6

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937620) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937620
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F3N5O4/c1-15-10-16(11-22(34)26(15)38-29(40)42-2)18-6-9-35-14-24(18)37-28(39)23-5-4-19(31)27(36-23)25-20(32)12-17(13-21(25)33)30(41)7-3-8-30/h4-6,9,12-16,22,26,41H,3,7-8,10-11,34H2,1-2H3,(H,37,39)(H,38,40)/t15-,16+,22+,26-/m0/s1
InChIKeyHVZQLRXKWHBUAJ-ABBVGRBHSA-N
XLogP4.75
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate with MolForge

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Related Compounds

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937577
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178380
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
CID 46178613
6-(2,6-difluorophenyl)-5-fluoro-N-(4-(3-hydroxy-5-methylcyclohex-1-enyl)pyridin-3-yl)picolinamide
CID 46178775
N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropicolinamide
CID 46179015
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-hydroxyphenyl)pyridine-2-carboxamide
CID 46179100
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-hydroxyphenyl)pyridine-2-carboxamide
CID 46179299
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179392
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179393
N-[4-[(1R,3R,4S,5S)-3-Amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinecarboxamide
CID 46179669
N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226391
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide
CID 59226398

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937620) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is HVZQLRXKWHBUAJ-ABBVGRBHSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-15-10-16(11-22(34)26(15)38-29(40)42-2)18-6-9-35-14-24(18)37-28(39)23-5-4-19(31)27(36-23)25-20(32)12-17(13-21(25)33)30(41)7-3-8-30/h4-6,9,12-16,22,26,41H,3,7-8,10-11,34H2,1-2H3,(H,37,39)(H,38,40)/t15-,16+,22+,26-/m0/s1.
What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 583.61 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).