N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

C22H18ClN5O — CID 135306752

IUPACN-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4C[C@@H]4c4ccccc4Cl)cc23)ccn1
InChIInChI=1S/C22H18ClN5O/c1-12-8-13(6-7-24-12)20-17-9-14(11-25-21(17)28-27-20)22(29)26-19-10-16(19)15-4-2-3-5-18(15)23/h2-9,11,16,19H,10H2,1H3,(H,26,29)(H,25,27,28)/t16-,19+/m1/s1
InChIKeyGXUAOMQYVOLADR-APWZRJJASA-N
MW403.87 g/mol
LogP4.27
Rot. Bonds4

About N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135306752) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135306752
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC NameN-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4C[C@@H]4c4ccccc4Cl)cc23)ccn1
InChIInChI=1S/C22H18ClN5O/c1-12-8-13(6-7-24-12)20-17-9-14(11-25-21(17)28-27-20)22(29)26-19-10-16(19)15-4-2-3-5-18(15)23/h2-9,11,16,19H,10H2,1H3,(H,26,29)(H,25,27,28)/t16-,19+/m1/s1
InChIKeyGXUAOMQYVOLADR-APWZRJJASA-N
XLogP4.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135306752) is N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(C(=O)N[C@H]4C[C@@H]4c4ccccc4Cl)cc23)ccn1.
What is the InChIKey of N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GXUAOMQYVOLADR-APWZRJJASA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-12-8-13(6-7-24-12)20-17-9-14(11-25-21(17)28-27-20)22(29)26-19-10-16(19)15-4-2-3-5-18(15)23/h2-9,11,16,19H,10H2,1H3,(H,26,29)(H,25,27,28)/t16-,19+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135306752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).