(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide

C23H25ClN6O2 — CID 87191794

IUPAC(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)NC2CCCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)C2)N1
InChIInChI=1S/C23H25ClN6O2/c24-19-9-13(17-12-26-22-16(17)5-2-8-25-22)10-20(30-19)27-14-3-1-4-15(11-14)28-23(32)18-6-7-21(31)29-18/h2,5,8-10,12,14-15,18H,1,3-4,6-7,11H2,(H,25,26)(H,27,30)(H,28,32)(H,29,31)/t14?,15?,18-/m0/s1
InChIKeyBGRANVPGYXAJOA-JMLCCBQJSA-N
MW452.95 g/mol
LogP3.40
Rot. Bonds5

About (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 87191794) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID87191794
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)NC2CCCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)C2)N1
InChIInChI=1S/C23H25ClN6O2/c24-19-9-13(17-12-26-22-16(17)5-2-8-25-22)10-20(30-19)27-14-3-1-4-15(11-14)28-23(32)18-6-7-21(31)29-18/h2,5,8-10,12,14-15,18H,1,3-4,6-7,11H2,(H,25,26)(H,27,30)(H,28,32)(H,29,31)/t14?,15?,18-/m0/s1
InChIKeyBGRANVPGYXAJOA-JMLCCBQJSA-N
XLogP3.40
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide (CID 87191794) is (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)NC2CCCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)C2)N1.
What is the InChIKey of (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BGRANVPGYXAJOA-JMLCCBQJSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c24-19-9-13(17-12-26-22-16(17)5-2-8-25-22)10-20(30-19)27-14-3-1-4-15(11-14)28-23(32)18-6-7-21(31)29-18/h2,5,8-10,12,14-15,18H,1,3-4,6-7,11H2,(H,25,26)(H,27,30)(H,28,32)(H,29,31)/t14?,15?,18-/m0/s1.
What are the key properties of (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 87191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).