[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate

C34H39F3N4O5 — CID 73437743

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)OC[C@@H]2CO[C@H](CCc3c(F)cncc3NC(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CN2)CCCO1
InChIInChI=1S/C34H39F3N4O5/c1-34(13-2-14-46-34)21-40-33(43)45-20-26-19-44-27(16-39-26)11-12-28-30(37)17-38-18-31(28)41-32(42)15-29(22-3-7-24(35)8-4-22)23-5-9-25(36)10-6-23/h3-10,17-18,26-27,29,39H,2,11-16,19-21H2,1H3,(H,40,43)(H,41,42)/t26-,27+,34?/m0/s1
InChIKeyNVAOBXDZSRLQMV-RKPLDIHUSA-N
MW640.70 g/mol
LogP5.24
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate (PubChem CID 73437743) has the molecular formula C34H39F3N4O5 and a molecular weight of 640.70 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate
PubChem CID73437743
Molecular FormulaC34H39F3N4O5
Molecular Weight640.70 g/mol
Exact Mass640.29
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate
SMILESCC1(CNC(=O)OC[C@@H]2CO[C@H](CCc3c(F)cncc3NC(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CN2)CCCO1
InChIInChI=1S/C34H39F3N4O5/c1-34(13-2-14-46-34)21-40-33(43)45-20-26-19-44-27(16-39-26)11-12-28-30(37)17-38-18-31(28)41-32(42)15-29(22-3-7-24(35)8-4-22)23-5-9-25(36)10-6-23/h3-10,17-18,26-27,29,39H,2,11-16,19-21H2,1H3,(H,40,43)(H,41,42)/t26-,27+,34?/m0/s1
InChIKeyNVAOBXDZSRLQMV-RKPLDIHUSA-N
XLogP5.24
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate (CID 73437743) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate is CC1(CNC(=O)OC[C@@H]2CO[C@H](CCc3c(F)cncc3NC(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CN2)CCCO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate?
The InChIKey is NVAOBXDZSRLQMV-RKPLDIHUSA-N. The full InChI is InChI=1S/C34H39F3N4O5/c1-34(13-2-14-46-34)21-40-33(43)45-20-26-19-44-27(16-39-26)11-12-28-30(37)17-38-18-31(28)41-32(42)15-29(22-3-7-24(35)8-4-22)23-5-9-25(36)10-6-23/h3-10,17-18,26-27,29,39H,2,11-16,19-21H2,1H3,(H,40,43)(H,41,42)/t26-,27+,34?/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate has a molecular weight of 640.70 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate is sourced from PubChem (CID 73437743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).