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

C29H32F3N5O4 — CID 91937653

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCCOCc1cc(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/C29H32F3N5O4/c1-4-41-14-16-10-20(31)25(21(32)11-16)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)17-9-15(2)26(22(33)12-17)37-29(39)40-3/h5-8,10-11,13,15,17,22,26H,4,9,12,14,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,17+,22+,26-/m0/s1
InChIKeyCNQCLTYXKCWIMW-LSNNDDBDSA-N
MW571.60 g/mol
LogP4.92
Rot. Bonds8

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

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937653) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937653
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCCOCc1cc(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/C29H32F3N5O4/c1-4-41-14-16-10-20(31)25(21(32)11-16)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)17-9-15(2)26(22(33)12-17)37-29(39)40-3/h5-8,10-11,13,15,17,22,26H,4,9,12,14,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,17+,22+,26-/m0/s1
InChIKeyCNQCLTYXKCWIMW-LSNNDDBDSA-N
XLogP4.92
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 91937577
CID 91937577
CID 46179394
CID 46179394
CID 72547966
CID 72547966
CID 72548204
CID 72548204
CID 72548207
CID 72548207
CID 72548436
CID 72548436
CID 72548660
CID 72548660
CID 72548661
CID 72548661
CID 72548662
CID 72548662
CID 72548663
CID 72548663
CID 72548664
CID 72548664
CID 72548667
CID 72548667

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-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-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937653) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-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-[4-(ethoxymethyl)-2,6-difluorophenyl]-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-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is CCOCc1cc(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-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is CNQCLTYXKCWIMW-LSNNDDBDSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-4-41-14-16-10-20(31)25(21(32)11-16)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)17-9-15(2)26(22(33)12-17)37-29(39)40-3/h5-8,10-11,13,15,17,22,26H,4,9,12,14,33H2,1-3H3,(H,36,38)(H,37,39)/t15-,17+,22+,26-/m0/s1.
What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 571.60 g/mol, XLogP of 4.92, 8 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-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).