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

C29H32F3N5O4 — CID 91937605

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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(C)C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H32F3N5O4/c1-14(2)41-17-11-20(31)25(21(32)12-17)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)16-9-15(3)26(22(33)10-16)37-29(39)40-4/h5-8,11-16,22,26H,9-10,33H2,1-4H3,(H,36,38)(H,37,39)/t15-,16+,22+,26-/m0/s1
InChIKeyVNFMQMVCRRHLOL-ABBVGRBHSA-N
MW571.60 g/mol
LogP5.17
Rot. Bonds7

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937605) 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-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937605
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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(C)C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H32F3N5O4/c1-14(2)41-17-11-20(31)25(21(32)12-17)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)16-9-15(3)26(22(33)10-16)37-29(39)40-4/h5-8,11-16,22,26H,9-10,33H2,1-4H3,(H,36,38)(H,37,39)/t15-,16+,22+,26-/m0/s1
InChIKeyVNFMQMVCRRHLOL-ABBVGRBHSA-N
XLogP5.17
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937605) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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(C)C)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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is VNFMQMVCRRHLOL-ABBVGRBHSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-14(2)41-17-11-20(31)25(21(32)12-17)27-19(30)5-6-23(35-27)28(38)36-24-13-34-8-7-18(24)16-9-15(3)26(22(33)10-16)37-29(39)40-4/h5-8,11-16,22,26H,9-10,33H2,1-4H3,(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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 571.60 g/mol, XLogP of 5.17, 7 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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).