methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

C27H29F3N6O3 — CID 72550497

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H29F3N6O3/c1-14-9-17(29)23(18(30)10-14)24-16(28)5-6-20(33-24)26(37)34-21-11-32-8-7-22(21)36-12-15(2)25(19(31)13-36)35(3)27(38)39-4/h5-11,15,19,25H,12-13,31H2,1-4H3,(H,34,37)/t15-,19+,25-/m0/s1
InChIKeyBUSRDZKIQOWUOO-OKDKDVNESA-N
MW542.56 g/mol
LogP3.97
Rot. Bonds5

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 72550497) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID72550497
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C27H29F3N6O3/c1-14-9-17(29)23(18(30)10-14)24-16(28)5-6-20(33-24)26(37)34-21-11-32-8-7-22(21)36-12-15(2)25(19(31)13-36)35(3)27(38)39-4/h5-11,15,19,25H,12-13,31H2,1-4H3,(H,34,37)/t15-,19+,25-/m0/s1
InChIKeyBUSRDZKIQOWUOO-OKDKDVNESA-N
XLogP3.97
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 72550497) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is BUSRDZKIQOWUOO-OKDKDVNESA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-14-9-17(29)23(18(30)10-14)24-16(28)5-6-20(33-24)26(37)34-21-11-32-8-7-22(21)36-12-15(2)25(19(31)13-36)35(3)27(38)39-4/h5-11,15,19,25H,12-13,31H2,1-4H3,(H,34,37)/t15-,19+,25-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 542.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 72550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).