4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide

C18H14ClN5O — CID 73057136

IUPAC4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyRKUFUTNRBJSUDP-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.48
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide

4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide (PubChem CID 73057136) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
PubChem CID73057136
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyRKUFUTNRBJSUDP-UHFFFAOYSA-N
XLogP3.48
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
5-(2-Aminopyrimidin-4-Yl)-2-(5-Chloro-2-Methylphenyl)-1h-Pyrrole-3-Carboxamide
CID 57659335
(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73057443
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 132451818

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide (CID 73057136) is 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The InChIKey is RKUFUTNRBJSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23).
What are the key properties of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide has a molecular weight of 351.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 73057136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).