cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide

C22H19ClF2N4O2 — CID 46195992

IUPACcis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nn1c(N2CCCC2)nc2cc(F)cc(F)c2c1=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N4O2/c23-13-5-3-12(4-6-13)15-11-16(15)20(30)27-29-21(31)19-17(25)9-14(24)10-18(19)26-22(29)28-7-1-2-8-28/h3-6,9-10,15-16H,1-2,7-8,11H2,(H,27,30)/t15-,16-/m1/s1
InChIKeyWGNPUUCHNDTCPY-HZPDHXFCSA-N
MW444.87 g/mol
LogP3.80
Rot. Bonds4

About cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide (PubChem CID 46195992) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide
PubChem CID46195992
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Namecis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nn1c(N2CCCC2)nc2cc(F)cc(F)c2c1=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N4O2/c23-13-5-3-12(4-6-13)15-11-16(15)20(30)27-29-21(31)19-17(25)9-14(24)10-18(19)26-22(29)28-7-1-2-8-28/h3-6,9-10,15-16H,1-2,7-8,11H2,(H,27,30)/t15-,16-/m1/s1
InChIKeyWGNPUUCHNDTCPY-HZPDHXFCSA-N
XLogP3.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide (CID 46195992) is cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide is O=C(Nn1c(N2CCCC2)nc2cc(F)cc(F)c2c1=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide?
The InChIKey is WGNPUUCHNDTCPY-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c23-13-5-3-12(4-6-13)15-11-16(15)20(30)27-29-21(31)19-17(25)9-14(24)10-18(19)26-22(29)28-7-1-2-8-28/h3-6,9-10,15-16H,1-2,7-8,11H2,(H,27,30)/t15-,16-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-chlorophenyl)-N-(5,7-difluoro-4-oxo-2-pyrrolidin-1-ylquinazolin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46195992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).