N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

C20H18ClN5O — CID 72737420

IUPACN-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Cl)cc23)c1
InChIInChI=1S/C20H18ClN5O/c1-12(27)22-8-13-4-3-5-14(6-13)18-17-7-16(21)10-23-20(17)25-19(18)15-9-24-26(2)11-15/h3-7,9-11H,8H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyDPEWXXLKQMQEFN-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.92
Rot. Bonds4

About N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide

N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (PubChem CID 72737420) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
PubChem CID72737420
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC NameN-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Cl)cc23)c1
InChIInChI=1S/C20H18ClN5O/c1-12(27)22-8-13-4-3-5-14(6-13)18-17-7-16(21)10-23-20(17)25-19(18)15-9-24-26(2)11-15/h3-7,9-11H,8H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyDPEWXXLKQMQEFN-UHFFFAOYSA-N
XLogP3.92
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide (CID 72737420) is N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Cl)cc23)c1.
What is the InChIKey of N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
The InChIKey is DPEWXXLKQMQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-12(27)22-8-13-4-3-5-14(6-13)18-17-7-16(21)10-23-20(17)25-19(18)15-9-24-26(2)11-15/h3-7,9-11H,8H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide?
N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide has a molecular weight of 379.85 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 72737420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).