N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

C22H15N7O — CID 138573198

IUPACN-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESN#C[C@@H](NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1ccccc1
InChIInChI=1S/C22H15N7O/c23-12-19(13-4-2-1-3-5-13)27-22(30)21-25-17-10-15-16(11-18(17)26-21)28-29-20(15)14-6-8-24-9-7-14/h1-11,19,28-29H,(H,27,30)/t19-/m1/s1
InChIKeyPLJIYMORBSFDKO-LJQANCHMSA-N
MW393.41 g/mol
LogP3.50
Rot. Bonds4

About N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (PubChem CID 138573198) has the molecular formula C22H15N7O and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
PubChem CID138573198
Molecular FormulaC22H15N7O
Molecular Weight393.41 g/mol
Exact Mass393.13
IUPAC NameN-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESN#C[C@@H](NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1ccccc1
InChIInChI=1S/C22H15N7O/c23-12-19(13-4-2-1-3-5-13)27-22(30)21-25-17-10-15-16(11-18(17)26-21)28-29-20(15)14-6-8-24-9-7-14/h1-11,19,28-29H,(H,27,30)/t19-/m1/s1
InChIKeyPLJIYMORBSFDKO-LJQANCHMSA-N
XLogP3.50
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The IUPAC name of N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (CID 138573198) is N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.
What is the SMILES notation for N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The canonical SMILES for N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is N#C[C@@H](NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1ccccc1.
What is the InChIKey of N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The InChIKey is PLJIYMORBSFDKO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15N7O/c23-12-19(13-4-2-1-3-5-13)27-22(30)21-25-17-10-15-16(11-18(17)26-21)28-29-20(15)14-6-8-24-9-7-14/h1-11,19,28-29H,(H,27,30)/t19-/m1/s1.
What are the key properties of N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is sourced from PubChem (CID 138573198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).