trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide

C15H10Cl2N4O — CID 174027519

IUPACtrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C15H10Cl2N4O/c16-9-2-1-8(6-18)10(3-9)11-4-12(11)15(22)21-14-5-13(17)19-7-20-14/h1-3,5,7,11-12H,4H2,(H,19,20,21,22)/t11-,12+/m1/s1
InChIKeyCVASXLYOYVLZTN-NEPJUHHUSA-N
MW333.18 g/mol
LogP3.40
Rot. Bonds3

About trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide (PubChem CID 174027519) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
PubChem CID174027519
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Nametrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C15H10Cl2N4O/c16-9-2-1-8(6-18)10(3-9)11-4-12(11)15(22)21-14-5-13(17)19-7-20-14/h1-3,5,7,11-12H,4H2,(H,19,20,21,22)/t11-,12+/m1/s1
InChIKeyCVASXLYOYVLZTN-NEPJUHHUSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 165133671
trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 165131927
trans-(1R,2R)-2-(5-chloro-2-cyanophenyl)cyclopropane-1-carboxamide
CID 171758399
2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)-hydroxymethyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 170774674
trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132393
N-(6-chloropyrimidin-4-yl)-2-(3-fluoro-4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 171758758
trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyrimidin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 165133904
2-(5-chloro-2-cyanophenyl)-N-[4-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 170774574
N-(6-chloropyrimidin-4-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 165133353
(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114049218
3-amino-N-(6-chloropyrimidin-4-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114049450
cis-(1S,2R)-2-[(5-chloro-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366184

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide (CID 174027519) is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide is N#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(Cl)ncn1.
What is the InChIKey of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The InChIKey is CVASXLYOYVLZTN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c16-9-2-1-8(6-18)10(3-9)11-4-12(11)15(22)21-14-5-13(17)19-7-20-14/h1-3,5,7,11-12H,4H2,(H,19,20,21,22)/t11-,12+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide has a molecular weight of 333.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 174027519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).