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

C26H26FN5O4 — CID 90994535

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-15-4-9-21(33)22(23(15)27)24(34)16-5-7-17(8-6-16)25(35)31-18-3-2-11-28-13-20(18)32-26(36)19-10-12-29-14-30-19/h4-10,12,14,18,20,28,33H,2-3,11,13H2,1H3,(H,31,35)(H,32,36)/t18-,20-/m1/s1
InChIKeyLSSMCBNRZFBROX-UYAOXDASSA-N
MW491.52 g/mol
LogP2.14
Rot. Bonds6

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

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (PubChem CID 90994535) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
PubChem CID90994535
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-15-4-9-21(33)22(23(15)27)24(34)16-5-7-17(8-6-16)25(35)31-18-3-2-11-28-13-20(18)32-26(36)19-10-12-29-14-30-19/h4-10,12,14,18,20,28,33H,2-3,11,13H2,1H3,(H,31,35)(H,32,36)/t18-,20-/m1/s1
InChIKeyLSSMCBNRZFBROX-UYAOXDASSA-N
XLogP2.14
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (CID 90994535) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is Cc1ccc(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-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is LSSMCBNRZFBROX-UYAOXDASSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-15-4-9-21(33)22(23(15)27)24(34)16-5-7-17(8-6-16)25(35)31-18-3-2-11-28-13-20(18)32-26(36)19-10-12-29-14-30-19/h4-10,12,14,18,20,28,33H,2-3,11,13H2,1H3,(H,31,35)(H,32,36)/t18-,20-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methylbenzoyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90994535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).