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

C32H37FN6O4 — CID 91565602

IUPACN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1F
InChIInChI=1S/C32H37FN6O4/c1-32(2)13-4-15-36-29(32)21-10-11-25(40)26(27(21)33)28(41)19-6-8-20(9-7-19)30(42)38-22-5-3-14-34-17-24(22)39-31(43)23-12-16-35-18-37-23/h6-12,16,18,22,24,29,34,36,40H,3-5,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22-,24-,29?/m1/s1
InChIKeyCGCGRPKZSUPVEL-WDRAIGEOSA-N
MW588.68 g/mol
LogP3.28
Rot. Bonds7

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

N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (PubChem CID 91565602) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 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]pyrimidine-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]pyrimidine-4-carboxamide
PubChem CID91565602
Molecular FormulaC32H37FN6O4
Molecular Weight588.68 g/mol
Exact Mass588.29
IUPAC NameN-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1F
InChIInChI=1S/C32H37FN6O4/c1-32(2)13-4-15-36-29(32)21-10-11-25(40)26(27(21)33)28(41)19-6-8-20(9-7-19)30(42)38-22-5-3-14-34-17-24(22)39-31(43)23-12-16-35-18-37-23/h6-12,16,18,22,24,29,34,36,40H,3-5,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22-,24-,29?/m1/s1
InChIKeyCGCGRPKZSUPVEL-WDRAIGEOSA-N
XLogP3.28
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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]pyrimidine-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]pyrimidine-4-carboxamide (CID 91565602) is N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-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]pyrimidine-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]pyrimidine-4-carboxamide is CC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)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]pyrimidine-4-carboxamide?
The InChIKey is CGCGRPKZSUPVEL-WDRAIGEOSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-32(2)13-4-15-36-29(32)21-10-11-25(40)26(27(21)33)28(41)19-6-8-20(9-7-19)30(42)38-22-5-3-14-34-17-24(22)39-31(43)23-12-16-35-18-37-23/h6-12,16,18,22,24,29,34,36,40H,3-5,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22-,24-,29?/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]pyrimidine-4-carboxamide?
N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 588.68 g/mol, XLogP of 3.28, 7 rotatable bonds, 5 hydrogen bond donors, and 8 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]pyrimidine-4-carboxamide is sourced from PubChem (CID 91565602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).