methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C29H32F2N6O5 — CID 136510190

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(O)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H32F2N6O5/c1-15-13-37(14-19(32)25(15)36-28(40)42-2)22-6-9-33-12-21(22)35-27(39)20-5-4-17(30)26(34-20)24-18(31)10-16(11-23(24)38)29(41)7-3-8-29/h4-6,9-12,15,19,25,38,41H,3,7-8,13-14,32H2,1-2H3,(H,35,39)(H,36,40)/t15-,19+,25-/m0/s1
InChIKeyVAYBPUBYZDLSHV-OKDKDVNESA-N
MW582.61 g/mol
LogP3.26
Rot. Bonds6

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 136510190) has the molecular formula C29H32F2N6O5 and a molecular weight of 582.61 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID136510190
Molecular FormulaC29H32F2N6O5
Molecular Weight582.61 g/mol
Exact Mass582.24
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(O)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H32F2N6O5/c1-15-13-37(14-19(32)25(15)36-28(40)42-2)22-6-9-33-12-21(22)35-27(39)20-5-4-17(30)26(34-20)24-18(31)10-16(11-23(24)38)29(41)7-3-8-29/h4-6,9-12,15,19,25,38,41H,3,7-8,13-14,32H2,1-2H3,(H,35,39)(H,36,40)/t15-,19+,25-/m0/s1
InChIKeyVAYBPUBYZDLSHV-OKDKDVNESA-N
XLogP3.26
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 158869846
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159815905
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
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-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654556
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
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937617
N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
CID 123770816
methyl N-[3-amino-1-[3-[(3-amino-7-ethylquinoline-2-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 130421885
N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide
CID 123256826
N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide
CID 123617043
N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide
CID 118646877

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 136510190) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(O)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is VAYBPUBYZDLSHV-OKDKDVNESA-N. The full InChI is InChI=1S/C29H32F2N6O5/c1-15-13-37(14-19(32)25(15)36-28(40)42-2)22-6-9-33-12-21(22)35-27(39)20-5-4-17(30)26(34-20)24-18(31)10-16(11-23(24)38)29(41)7-3-8-29/h4-6,9-12,15,19,25,38,41H,3,7-8,13-14,32H2,1-2H3,(H,35,39)(H,36,40)/t15-,19+,25-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 582.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[5-fluoro-6-[2-fluoro-6-hydroxy-4-(1-hydroxycyclobutyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 136510190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).