N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C32H34FN7O3 — CID 126740332

IUPACN-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CCNC[C@@H]2F)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C32H34FN7O3/c1-18-5-4-6-19(2)28(18)38-31(42)22-12-14-40-26(22)10-8-21-16-35-32(39-29(21)40)37-25-9-7-20(15-27(25)43-3)30(41)36-24-11-13-34-17-23(24)33/h4-7,9,12,14-16,23-24,34H,8,10-11,13,17H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/t23-,24+/m0/s1
InChIKeySRCKKJUNSLLPBW-BJKOFHAPSA-N
MW583.67 g/mol
LogP4.42
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126740332) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID126740332
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CCNC[C@@H]2F)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C32H34FN7O3/c1-18-5-4-6-19(2)28(18)38-31(42)22-12-14-40-26(22)10-8-21-16-35-32(39-29(21)40)37-25-9-7-20(15-27(25)43-3)30(41)36-24-11-13-34-17-23(24)33/h4-7,9,12,14-16,23-24,34H,8,10-11,13,17H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/t23-,24+/m0/s1
InChIKeySRCKKJUNSLLPBW-BJKOFHAPSA-N
XLogP4.42
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126740332) is N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(C(=O)N[C@@H]2CCNC[C@@H]2F)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is SRCKKJUNSLLPBW-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-18-5-4-6-19(2)28(18)38-31(42)22-12-14-40-26(22)10-8-21-16-35-32(39-29(21)40)37-25-9-7-20(15-27(25)43-3)30(41)36-24-11-13-34-17-23(24)33/h4-7,9,12,14-16,23-24,34H,8,10-11,13,17H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/t23-,24+/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126740332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).