N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

C27H32F2N6O2 — CID 58228206

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
SMILESCCOc1ncc(C(CNC(=O)c2cccc3nc(N4CCCC4)ccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C27H32F2N6O2/c1-2-37-26-31-16-19(17-32-26)23(34-14-10-27(28,29)11-15-34)18-30-25(36)21-6-5-7-22-20(21)8-9-24(33-22)35-12-3-4-13-35/h5-9,16-17,23H,2-4,10-15,18H2,1H3,(H,30,36)
InChIKeyPVUKSVPCWKIXKH-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.23
Rot. Bonds8

About N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (PubChem CID 58228206) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
PubChem CID58228206
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
SMILESCCOc1ncc(C(CNC(=O)c2cccc3nc(N4CCCC4)ccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C27H32F2N6O2/c1-2-37-26-31-16-19(17-32-26)23(34-14-10-27(28,29)11-15-34)18-30-25(36)21-6-5-7-22-20(21)8-9-24(33-22)35-12-3-4-13-35/h5-9,16-17,23H,2-4,10-15,18H2,1H3,(H,30,36)
InChIKeyPVUKSVPCWKIXKH-UHFFFAOYSA-N
XLogP4.23
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-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-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (CID 58228206) is N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is CCOc1ncc(C(CNC(=O)c2cccc3nc(N4CCCC4)ccc23)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The InChIKey is PVUKSVPCWKIXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-2-37-26-31-16-19(17-32-26)23(34-14-10-27(28,29)11-15-34)18-30-25(36)21-6-5-7-22-20(21)8-9-24(33-22)35-12-3-4-13-35/h5-9,16-17,23H,2-4,10-15,18H2,1H3,(H,30,36).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is sourced from PubChem (CID 58228206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).