N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

C24H21ClN6O — CID 118879838

IUPACN-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN6O/c1-14(15-4-3-5-19(25)6-15)30-24(32)22-8-17(10-26-22)21-12-28-23-20(21)7-16(9-27-23)18-11-29-31(2)13-18/h3-14,26H,1-2H3,(H,27,28)(H,30,32)
InChIKeyNKJBJQZRSTVKBS-UHFFFAOYSA-N
MW444.93 g/mol
LogP5.10
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118879838) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID118879838
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN6O/c1-14(15-4-3-5-19(25)6-15)30-24(32)22-8-17(10-26-22)21-12-28-23-20(21)7-16(9-27-23)18-11-29-31(2)13-18/h3-14,26H,1-2H3,(H,27,28)(H,30,32)
InChIKeyNKJBJQZRSTVKBS-UHFFFAOYSA-N
XLogP5.10
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (CID 118879838) is N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is CC(NC(=O)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)c[nH]1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is NKJBJQZRSTVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-14(15-4-3-5-19(25)6-15)30-24(32)22-8-17(10-26-22)21-12-28-23-20(21)7-16(9-27-23)18-11-29-31(2)13-18/h3-14,26H,1-2H3,(H,27,28)(H,30,32).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 444.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).