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

C29H32F3N5O5 — CID 91937568

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H32F3N5O5/c1-15-10-16(11-22(33)26(15)37-29(39)41-3)18-6-7-34-14-24(18)36-28(38)23-5-4-19(30)27(35-23)25-20(31)12-17(13-21(25)32)42-9-8-40-2/h4-7,12-16,22,26H,8-11,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,16+,22+,26-/m0/s1
InChIKeyQUOGNIKIMQZJJU-ABBVGRBHSA-N
MW587.60 g/mol
LogP4.40
Rot. Bonds9

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937568) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937568
Molecular FormulaC29H32F3N5O5
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H32F3N5O5/c1-15-10-16(11-22(33)26(15)37-29(39)41-3)18-6-7-34-14-24(18)36-28(38)23-5-4-19(30)27(35-23)25-20(31)12-17(13-21(25)32)42-9-8-40-2/h4-7,12-16,22,26H,8-11,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,16+,22+,26-/m0/s1
InChIKeyQUOGNIKIMQZJJU-ABBVGRBHSA-N
XLogP4.40
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937568) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is QUOGNIKIMQZJJU-ABBVGRBHSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-15-10-16(11-22(33)26(15)37-29(39)41-3)18-6-7-34-14-24(18)36-28(38)23-5-4-19(30)27(35-23)25-20(31)12-17(13-21(25)32)42-9-8-40-2/h4-7,12-16,22,26H,8-11,33H2,1-3H3,(H,36,38)(H,37,39)/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-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 587.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).