4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

C26H25F2N7O — CID 135326482

IUPAC4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc2cn(C)nc2cc1F
InChIInChI=1S/C26H25F2N7O/c1-15-24(26(36)34-8-7-19(14-34)32(2)3)30-25(16-5-6-17(12-29)20(27)9-16)35(15)23-10-18-13-33(4)31-22(18)11-21(23)28/h5-6,9-11,13,19H,7-8,14H2,1-4H3/t19-/m0/s1
InChIKeyHRJKSLAMWDUOAR-IBGZPJMESA-N
MW489.53 g/mol
LogP3.66
Rot. Bonds4

About 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 135326482) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID135326482
Molecular FormulaC26H25F2N7O
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc2cn(C)nc2cc1F
InChIInChI=1S/C26H25F2N7O/c1-15-24(26(36)34-8-7-19(14-34)32(2)3)30-25(16-5-6-17(12-29)20(27)9-16)35(15)23-10-18-13-33(4)31-22(18)11-21(23)28/h5-6,9-11,13,19H,7-8,14H2,1-4H3/t19-/m0/s1
InChIKeyHRJKSLAMWDUOAR-IBGZPJMESA-N
XLogP3.66
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (CID 135326482) is 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc2cn(C)nc2cc1F.
What is the InChIKey of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is HRJKSLAMWDUOAR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-15-24(26(36)34-8-7-19(14-34)32(2)3)30-25(16-5-6-17(12-29)20(27)9-16)35(15)23-10-18-13-33(4)31-22(18)11-21(23)28/h5-6,9-11,13,19H,7-8,14H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 489.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(6-fluoro-2-methylindazol-5-yl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135326482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).