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

C27H28F3N5O4 — CID 91937642

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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(OC)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H28F3N5O4/c1-13-8-14(9-20(31)24(13)35-27(37)39-3)16-6-7-32-12-22(16)34-26(36)21-5-4-17(28)25(33-21)23-18(29)10-15(38-2)11-19(23)30/h4-7,10-14,20,24H,8-9,31H2,1-3H3,(H,34,36)(H,35,37)/t13-,14+,20+,24-/m0/s1
InChIKeyIGZIVKKJEQRJRW-AAFMXAAGSA-N
MW543.55 g/mol
LogP4.39
Rot. Bonds6

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937642) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937642
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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(OC)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H28F3N5O4/c1-13-8-14(9-20(31)24(13)35-27(37)39-3)16-6-7-32-12-22(16)34-26(36)21-5-4-17(28)25(33-21)23-18(29)10-15(38-2)11-19(23)30/h4-7,10-14,20,24H,8-9,31H2,1-3H3,(H,34,36)(H,35,37)/t13-,14+,20+,24-/m0/s1
InChIKeyIGZIVKKJEQRJRW-AAFMXAAGSA-N
XLogP4.39
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937642) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is IGZIVKKJEQRJRW-AAFMXAAGSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-13-8-14(9-20(31)24(13)35-27(37)39-3)16-6-7-32-12-22(16)34-26(36)21-5-4-17(28)25(33-21)23-18(29)10-15(38-2)11-19(23)30/h4-7,10-14,20,24H,8-9,31H2,1-3H3,(H,34,36)(H,35,37)/t13-,14+,20+,24-/m0/s1.
What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 543.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).