[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

C51H43F2N9O5 — CID 129088491

IUPAC[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C51H43F2N9O5/c1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t43-/m0/s1
InChIKeyATWFJKKWSOHDSR-QLKFWGTOSA-N
MW899.96 g/mol
LogP7.90
Rot. Bonds11

About [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (PubChem CID 129088491) has the molecular formula C51H43F2N9O5 and a molecular weight of 899.96 g/mol. Its IUPAC name is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
PubChem CID129088491
Molecular FormulaC51H43F2N9O5
Molecular Weight899.96 g/mol
Exact Mass899.34
IUPAC Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C51H43F2N9O5/c1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t43-/m0/s1
InChIKeyATWFJKKWSOHDSR-QLKFWGTOSA-N
XLogP7.90
TPSA170.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.96
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (CID 129088491) is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.
What is the InChIKey of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is ATWFJKKWSOHDSR-QLKFWGTOSA-N. The full InChI is InChI=1S/C51H43F2N9O5/c1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t43-/m0/s1.
What are the key properties of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 899.96 g/mol, XLogP of 7.90, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 129088491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).