methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C31H34F3N5O5 — CID 159262428

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C31H34F3N5O5/c1-17-15-39(16-23(35)28(17)38-30(41)43-2)25-5-8-36-14-18(25)11-26(40)24-4-3-20(32)29(37-24)27-21(33)12-19(13-22(27)34)31(42)6-9-44-10-7-31/h3-5,8,12-14,17,23,28,42H,6-7,9-11,15-16,35H2,1-2H3,(H,38,41)/t17-,23+,28-/m0/s1
InChIKeyUOBOTEYBUXNLTN-UJDKCDIISA-N
MW613.64 g/mol
LogP3.49
Rot. Bonds7

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 159262428) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID159262428
Molecular FormulaC31H34F3N5O5
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C31H34F3N5O5/c1-17-15-39(16-23(35)28(17)38-30(41)43-2)25-5-8-36-14-18(25)11-26(40)24-4-3-20(32)29(37-24)27-21(33)12-19(13-22(27)34)31(42)6-9-44-10-7-31/h3-5,8,12-14,17,23,28,42H,6-7,9-11,15-16,35H2,1-2H3,(H,38,41)/t17-,23+,28-/m0/s1
InChIKeyUOBOTEYBUXNLTN-UJDKCDIISA-N
XLogP3.49
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-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-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 159262428) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is UOBOTEYBUXNLTN-UJDKCDIISA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-17-15-39(16-23(35)28(17)38-30(41)43-2)25-5-8-36-14-18(25)11-26(40)24-4-3-20(32)29(37-24)27-21(33)12-19(13-22(27)34)31(42)6-9-44-10-7-31/h3-5,8,12-14,17,23,28,42H,6-7,9-11,15-16,35H2,1-2H3,(H,38,41)/t17-,23+,28-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 613.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 159262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).