trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

C35H32FN5O3 — CID 126611316

IUPACtrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C35H32FN5O3/c36-27-8-5-22(6-9-27)30-17-25(21-1-3-23(4-2-21)35(43)41-13-11-38-12-14-41)15-26-16-28(44-33(26)30)20-40-34(42)31-18-29(31)24-7-10-32(37)39-19-24/h1-10,15-17,19,29,31,38H,11-14,18,20H2,(H2,37,39)(H,40,42)/t29-,31+/m1/s1
InChIKeyUVUVVWWJTSFGPO-VEEOACQBSA-N
MW589.67 g/mol
LogP5.35
Rot. Bonds7

About trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 126611316) has the molecular formula C35H32FN5O3 and a molecular weight of 589.67 g/mol. Its IUPAC name is trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID126611316
Molecular FormulaC35H32FN5O3
Molecular Weight589.67 g/mol
Exact Mass589.25
IUPAC Nametrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C35H32FN5O3/c36-27-8-5-22(6-9-27)30-17-25(21-1-3-23(4-2-21)35(43)41-13-11-38-12-14-41)15-26-16-28(44-33(26)30)20-40-34(42)31-18-29(31)24-7-10-32(37)39-19-24/h1-10,15-17,19,29,31,38H,11-14,18,20H2,(H2,37,39)(H,40,42)/t29-,31+/m1/s1
InChIKeyUVUVVWWJTSFGPO-VEEOACQBSA-N
XLogP5.35
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (CID 126611316) is trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is Nc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is UVUVVWWJTSFGPO-VEEOACQBSA-N. The full InChI is InChI=1S/C35H32FN5O3/c36-27-8-5-22(6-9-27)30-17-25(21-1-3-23(4-2-21)35(43)41-13-11-38-12-14-41)15-26-16-28(44-33(26)30)20-40-34(42)31-18-29(31)24-7-10-32(37)39-19-24/h1-10,15-17,19,29,31,38H,11-14,18,20H2,(H2,37,39)(H,40,42)/t29-,31+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126611316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).