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

C29H31F3N6O4 — CID 91937611

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H31F3N6O4/c1-15-13-38(14-20(33)25(15)37-28(40)42-2)23-6-9-34-12-22(23)36-27(39)21-5-4-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(41)7-3-8-29/h4-6,9-12,15,20,25,41H,3,7-8,13-14,33H2,1-2H3,(H,36,39)(H,37,40)/t15-,20+,25-/m0/s1
InChIKeyNESXNWQYGLDRMW-HPIXUHPUSA-N
MW584.60 g/mol
LogP3.69
Rot. Bonds6

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937611) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID91937611
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C29H31F3N6O4/c1-15-13-38(14-20(33)25(15)37-28(40)42-2)23-6-9-34-12-22(23)36-27(39)21-5-4-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(41)7-3-8-29/h4-6,9-12,15,20,25,41H,3,7-8,13-14,33H2,1-2H3,(H,36,39)(H,37,40)/t15-,20+,25-/m0/s1
InChIKeyNESXNWQYGLDRMW-HPIXUHPUSA-N
XLogP3.69
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate 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-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937611) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)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-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is NESXNWQYGLDRMW-HPIXUHPUSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-15-13-38(14-20(33)25(15)37-28(40)42-2)23-6-9-34-12-22(23)36-27(39)21-5-4-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(41)7-3-8-29/h4-6,9-12,15,20,25,41H,3,7-8,13-14,33H2,1-2H3,(H,36,39)(H,37,40)/t15-,20+,25-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 584.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).