(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H25ClN8O — CID 90665985

IUPAC(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4cnn(C5CCNCC5)c4)[nH]c23)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H25ClN8O/c23-15-9-26-22-19(18(15)28-17-12-2-1-11(7-12)16(17)20(24)32)29-21(30-22)13-8-27-31(10-13)14-3-5-25-6-4-14/h1-2,8-12,14,16-17,25H,3-7H2,(H2,24,32)(H2,26,28,29,30)/t11-,12+,16+,17-/m1/s1
InChIKeySVQKJNKAPILWNS-FCLUMBPUSA-N
MW452.95 g/mol
LogP2.49
Rot. Bonds5

About (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 90665985) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID90665985
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC Name(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4cnn(C5CCNCC5)c4)[nH]c23)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H25ClN8O/c23-15-9-26-22-19(18(15)28-17-12-2-1-11(7-12)16(17)20(24)32)29-21(30-22)13-8-27-31(10-13)14-3-5-25-6-4-14/h1-2,8-12,14,16-17,25H,3-7H2,(H2,24,32)(H2,26,28,29,30)/t11-,12+,16+,17-/m1/s1
InChIKeySVQKJNKAPILWNS-FCLUMBPUSA-N
XLogP2.49
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 90665985) is (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4cnn(C5CCNCC5)c4)[nH]c23)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SVQKJNKAPILWNS-FCLUMBPUSA-N. The full InChI is InChI=1S/C22H25ClN8O/c23-15-9-26-22-19(18(15)28-17-12-2-1-11(7-12)16(17)20(24)32)29-21(30-22)13-8-27-31(10-13)14-3-5-25-6-4-14/h1-2,8-12,14,16-17,25H,3-7H2,(H2,24,32)(H2,26,28,29,30)/t11-,12+,16+,17-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 90665985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).