4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine

C27H23FN6 — CID 153493445

IUPAC4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)cnc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C27H23FN6/c1-29-25-6-4-19(12-23(25)28)26-21-8-10-34(15-17-7-9-30-13-17)27(21)31-14-22(26)18-3-5-24-20(11-18)16-33(2)32-24/h3-6,8,10-12,14,16-17,30H,7,9,13,15H2,2H3/t17-/m1/s1
InChIKeyWYYHXDGZYXRKBF-QGZVFWFLSA-N
MW450.52 g/mol
LogP5.56
Rot. Bonds4

About 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine

4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 153493445) has the molecular formula C27H23FN6 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID153493445
Molecular FormulaC27H23FN6
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)cnc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C27H23FN6/c1-29-25-6-4-19(12-23(25)28)26-21-8-10-34(15-17-7-9-30-13-17)27(21)31-14-22(26)18-3-5-24-20(11-18)16-33(2)32-24/h3-6,8,10-12,14,16-17,30H,7,9,13,15H2,2H3/t17-/m1/s1
InChIKeyWYYHXDGZYXRKBF-QGZVFWFLSA-N
XLogP5.56
TPSA52.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493478
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493473
4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493379
6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
CID 176622360
N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide
CID 141476465
2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol
CID 176622346
4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 176622355
4-[7-(3-fluoro-4-isocyanophenyl)-3-(piperidin-4-ylmethyl)imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline
CID 158275304
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
CID 161082616
2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
CID 146464053

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine (CID 153493445) is 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)cnc3c2ccn3C[C@@H]2CCNC2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is WYYHXDGZYXRKBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23FN6/c1-29-25-6-4-19(12-23(25)28)26-21-8-10-34(15-17-7-9-30-13-17)27(21)31-14-22(26)18-3-5-24-20(11-18)16-33(2)32-24/h3-6,8,10-12,14,16-17,30H,7,9,13,15H2,2H3/t17-/m1/s1.
What are the key properties of 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine?
4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 450.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 153493445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).