N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide

C21H17ClF4N4O2 — CID 134305812

IUPACN-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide
SMILESCN(C(=O)C(F)F)[C@H]1CN[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H17ClF4N4O2/c1-29(21(32)18(25)26)13-8-16(27-9-13)19-28-15-4-2-3-14(22)17(15)20(31)30(19)12-6-10(23)5-11(24)7-12/h2-7,13,16,18,27H,8-9H2,1H3/t13-,16+/m1/s1
InChIKeyZENDEEFXQHVTLO-CJNGLKHVSA-N
MW468.84 g/mol
LogP3.44
Rot. Bonds4

About N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide

N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide (PubChem CID 134305812) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide
PubChem CID134305812
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC NameN-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide
SMILESCN(C(=O)C(F)F)[C@H]1CN[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H17ClF4N4O2/c1-29(21(32)18(25)26)13-8-16(27-9-13)19-28-15-4-2-3-14(22)17(15)20(31)30(19)12-6-10(23)5-11(24)7-12/h2-7,13,16,18,27H,8-9H2,1H3/t13-,16+/m1/s1
InChIKeyZENDEEFXQHVTLO-CJNGLKHVSA-N
XLogP3.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide?
The IUPAC name of N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide (CID 134305812) is N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide.
What is the SMILES notation for N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide?
The canonical SMILES for N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide is CN(C(=O)C(F)F)[C@H]1CN[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide?
The InChIKey is ZENDEEFXQHVTLO-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c1-29(21(32)18(25)26)13-8-16(27-9-13)19-28-15-4-2-3-14(22)17(15)20(31)30(19)12-6-10(23)5-11(24)7-12/h2-7,13,16,18,27H,8-9H2,1H3/t13-,16+/m1/s1.
What are the key properties of N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide?
N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide has a molecular weight of 468.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 134305812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).