cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C19H18ClN3O4 — CID 95391969

IUPACcis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)[C@@H]1C(=O)O
InChIInChI=1S/C19H18ClN3O4/c1-19(2)14(15(19)18(26)27)17(25)22-10-6-7-12(20)11(9-10)16(24)23-13-5-3-4-8-21-13/h3-9,14-15H,1-2H3,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+/m0/s1
InChIKeyILNYCYSKQCXLIK-LSDHHAIUSA-N
MW387.82 g/mol
LogP3.28
Rot. Bonds5

About cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391969) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391969
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namecis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)[C@@H]1C(=O)O
InChIInChI=1S/C19H18ClN3O4/c1-19(2)14(15(19)18(26)27)17(25)22-10-6-7-12(20)11(9-10)16(24)23-13-5-3-4-8-21-13/h3-9,14-15H,1-2H3,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+/m0/s1
InChIKeyILNYCYSKQCXLIK-LSDHHAIUSA-N
XLogP3.28
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
2,2-dimethyl-3-(quinolin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835821
5-bromo-2-chloro-N-pyridin-2-ylbenzamide
CID 774435
2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418395
3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762299
trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391590
cis-(1S,3R)-3-[[4-fluoro-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392256
cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389956
trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391800
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide
CID 157301562

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391969) is cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ILNYCYSKQCXLIK-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-19(2)14(15(19)18(26)27)17(25)22-10-6-7-12(20)11(9-10)16(24)23-13-5-3-4-8-21-13/h3-9,14-15H,1-2H3,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 387.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).