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

C35H30F3N5O3 — CID 126601665

IUPACtrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C35H30F3N5O3/c36-25-5-1-20(2-6-25)28-15-23(30-7-3-22(18-40-30)34(45)43-11-9-35(37,38)10-12-43)13-24-14-26(46-32(24)28)19-42-33(44)29-16-27(29)21-4-8-31(39)41-17-21/h1-8,13-15,17-18,27,29H,9-12,16,19H2,(H2,39,41)(H,42,44)/t27-,29+/m1/s1
InChIKeyKCHNXCWBZBLWFK-PXJZQJOASA-N
MW625.65 g/mol
LogP6.57
Rot. Bonds7

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

trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 126601665) has the molecular formula C35H30F3N5O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID126601665
Molecular FormulaC35H30F3N5O3
Molecular Weight625.65 g/mol
Exact Mass625.23
IUPAC Nametrans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C35H30F3N5O3/c36-25-5-1-20(2-6-25)28-15-23(30-7-3-22(18-40-30)34(45)43-11-9-35(37,38)10-12-43)13-24-14-26(46-32(24)28)19-42-33(44)29-16-27(29)21-4-8-31(39)41-17-21/h1-8,13-15,17-18,27,29H,9-12,16,19H2,(H2,39,41)(H,42,44)/t27-,29+/m1/s1
InChIKeyKCHNXCWBZBLWFK-PXJZQJOASA-N
XLogP6.57
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-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-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (CID 126601665) is trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is Nc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is KCHNXCWBZBLWFK-PXJZQJOASA-N. The full InChI is InChI=1S/C35H30F3N5O3/c36-25-5-1-20(2-6-25)28-15-23(30-7-3-22(18-40-30)34(45)43-11-9-35(37,38)10-12-43)13-24-14-26(46-32(24)28)19-42-33(44)29-16-27(29)21-4-8-31(39)41-17-21/h1-8,13-15,17-18,27,29H,9-12,16,19H2,(H2,39,41)(H,42,44)/t27-,29+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 625.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 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-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126601665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).