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

C30H32F3N5O4 — CID 118063010

IUPACmethyl 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
SMILESCOC(=O)N(N)C1CC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F3N5O4/c1-16-12-17(4-7-25(16)38(34)29(40)42-2)19-8-11-35-15-24(19)37-28(39)23-6-5-20(31)27(36-23)26-21(32)13-18(14-22(26)33)30(41)9-3-10-30/h5-6,8,11,13-17,25,41H,3-4,7,9-10,12,34H2,1-2H3,(H,37,39)/t16-,17+,25?/m0/s1
InChIKeyVAVSTMWOZSFFHK-WAPIFTKLSA-N
MW583.61 g/mol
LogP5.40
Rot. Bonds6

About 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

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 (PubChem CID 118063010) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118063010
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Namemethyl 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
SMILESCOC(=O)N(N)C1CC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F3N5O4/c1-16-12-17(4-7-25(16)38(34)29(40)42-2)19-8-11-35-15-24(19)37-28(39)23-6-5-20(31)27(36-23)26-21(32)13-18(14-22(26)33)30(41)9-3-10-30/h5-6,8,11,13-17,25,41H,3-4,7,9-10,12,34H2,1-2H3,(H,37,39)/t16-,17+,25?/m0/s1
InChIKeyVAVSTMWOZSFFHK-WAPIFTKLSA-N
XLogP5.40
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655923
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
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-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655383
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654809
N-[4-(3,5-dimethylcyclohexyl)-3-pyridinyl]-6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 123759602
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
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
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
methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
CID 70654877
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N(N)C1CC[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-amino-N-[(2S,4R)-4-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methylcyclohexyl]carbamate?
The InChIKey is VAVSTMWOZSFFHK-WAPIFTKLSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-16-12-17(4-7-25(16)38(34)29(40)42-2)19-8-11-35-15-24(19)37-28(39)23-6-5-20(31)27(36-23)26-21(32)13-18(14-22(26)33)30(41)9-3-10-30/h5-6,8,11,13-17,25,41H,3-4,7,9-10,12,34H2,1-2H3,(H,37,39)/t16-,17+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118063010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).