[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate

C35H35F3N8O4 — CID 86578313

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2nc3ccncc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H35F3N8O4/c36-22-5-1-20(2-6-22)32(21-3-7-23(37)8-4-21)33(39)34(47)46-29-15-41-14-27(38)26(29)10-9-25-13-42-24(18-49-25)19-50-35(48)43-17-31-44-28-11-12-40-16-30(28)45-31/h1-8,11-12,14-16,24-25,32-33,42H,9-10,13,17-19,39H2,(H,43,48)(H,44,45)(H,46,47)/t24-,25+,33-/m0/s1
InChIKeyJQAHAVRZNCDINB-DVIHYUSWSA-N
MW688.71 g/mol
LogP4.08
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate (PubChem CID 86578313) has the molecular formula C35H35F3N8O4 and a molecular weight of 688.71 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate
PubChem CID86578313
Molecular FormulaC35H35F3N8O4
Molecular Weight688.71 g/mol
Exact Mass688.27
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2nc3ccncc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H35F3N8O4/c36-22-5-1-20(2-6-22)32(21-3-7-23(37)8-4-21)33(39)34(47)46-29-15-41-14-27(38)26(29)10-9-25-13-42-24(18-49-25)19-50-35(48)43-17-31-44-28-11-12-40-16-30(28)45-31/h1-8,11-12,14-16,24-25,32-33,42H,9-10,13,17-19,39H2,(H,43,48)(H,44,45)(H,46,47)/t24-,25+,33-/m0/s1
InChIKeyJQAHAVRZNCDINB-DVIHYUSWSA-N
XLogP4.08
TPSA169.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.71
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate (CID 86578313) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2nc3ccncc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate?
The InChIKey is JQAHAVRZNCDINB-DVIHYUSWSA-N. The full InChI is InChI=1S/C35H35F3N8O4/c36-22-5-1-20(2-6-22)32(21-3-7-23(37)8-4-21)33(39)34(47)46-29-15-41-14-27(38)26(29)10-9-25-13-42-24(18-49-25)19-50-35(48)43-17-31-44-28-11-12-40-16-30(28)45-31/h1-8,11-12,14-16,24-25,32-33,42H,9-10,13,17-19,39H2,(H,43,48)(H,44,45)(H,46,47)/t24-,25+,33-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate has a molecular weight of 688.71 g/mol, XLogP of 4.08, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 86578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).