N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide

C33H38FN5O4 — CID 11445420

IUPACN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30?/m1/s1
InChIKeyLLDRWTNKJQFSDC-KUZPKSQGSA-N
MW587.70 g/mol
LogP3.89
Rot. Bonds7

About N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide

N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 11445420) has the molecular formula C33H38FN5O4 and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
PubChem CID11445420
Molecular FormulaC33H38FN5O4
Molecular Weight587.70 g/mol
Exact Mass587.29
IUPAC NameN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30?/m1/s1
InChIKeyLLDRWTNKJQFSDC-KUZPKSQGSA-N
XLogP3.89
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide (CID 11445420) is N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide is CC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is LLDRWTNKJQFSDC-KUZPKSQGSA-N. The full InChI is InChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30?/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide?
N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 11445420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).