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

C33H41Cl3FN5O4 — CID 11445419

IUPACN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl.Cl
InChIInChI=1S/C33H38FN5O4.3ClH/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);3*1H/t24-,25-,30?;;;/m1.../s1
InChIKeyMPOUPFGQKFKIBZ-JZJXTBCISA-N
MW697.08 g/mol
LogP5.15
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;trihydrochloride

N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride (PubChem CID 11445419) has the molecular formula C33H41Cl3FN5O4 and a molecular weight of 697.08 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;trihydrochloride.

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;trihydrochloride
PubChem CID11445419
Molecular FormulaC33H41Cl3FN5O4
Molecular Weight697.08 g/mol
Exact Mass695.22
IUPAC NameN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl.Cl
InChIInChI=1S/C33H38FN5O4.3ClH/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);3*1H/t24-,25-,30?;;;/m1.../s1
InChIKeyMPOUPFGQKFKIBZ-JZJXTBCISA-N
XLogP5.15
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.08
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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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;trihydrochloride?
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;trihydrochloride (CID 11445419) is N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride.
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;trihydrochloride?
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;trihydrochloride is CC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl.Cl.
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;trihydrochloride?
The InChIKey is MPOUPFGQKFKIBZ-JZJXTBCISA-N. The full InChI is InChI=1S/C33H38FN5O4.3ClH/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);3*1H/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;trihydrochloride?
N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride has a molecular weight of 697.08 g/mol, XLogP of 5.15, 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;trihydrochloride is sourced from PubChem (CID 11445419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).