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

C25H23ClN6O2 — CID 118879882

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c2ncc(-c3cnn(C)c3)cc2c1-c1c[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H23ClN6O2/c1-14-23(20-7-16(9-28-24(20)30-14)18-11-29-32(2)12-18)17-8-21(27-10-17)25(34)31-22(13-33)15-4-3-5-19(26)6-15/h3-12,22,27,33H,13H2,1-2H3,(H,28,30)(H,31,34)
InChIKeySYLYYIINHSSQAH-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.38
Rot. Bonds6

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

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118879882) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID118879882
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c2ncc(-c3cnn(C)c3)cc2c1-c1c[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H23ClN6O2/c1-14-23(20-7-16(9-28-24(20)30-14)18-11-29-32(2)12-18)17-8-21(27-10-17)25(34)31-22(13-33)15-4-3-5-19(26)6-15/h3-12,22,27,33H,13H2,1-2H3,(H,28,30)(H,31,34)
InChIKeySYLYYIINHSSQAH-UHFFFAOYSA-N
XLogP4.38
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-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)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (CID 118879882) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-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)-2-hydroxyethyl]-4-[2-methyl-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)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c2ncc(-c3cnn(C)c3)cc2c1-c1c[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is SYLYYIINHSSQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-14-23(20-7-16(9-28-24(20)30-14)18-11-29-32(2)12-18)17-8-21(27-10-17)25(34)31-22(13-33)15-4-3-5-19(26)6-15/h3-12,22,27,33H,13H2,1-2H3,(H,28,30)(H,31,34).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).