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

C28H25FN6 — CID 153493478

IUPAC5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(CC)cc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C28H25FN6/c1-3-35-17-21-12-20(5-6-24(21)33-35)28-27(19-4-7-25(30-2)23(29)13-19)22-9-11-34(26(22)15-32-28)16-18-8-10-31-14-18/h4-7,9,11-13,15,17-18,31H,3,8,10,14,16H2,1H3/t18-/m1/s1
InChIKeyDSIYBMPAJNUWNO-GOSISDBHSA-N
MW464.55 g/mol
LogP6.04
Rot. Bonds5

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

5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (PubChem CID 153493478) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
PubChem CID153493478
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(CC)cc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C28H25FN6/c1-3-35-17-21-12-20(5-6-24(21)33-35)28-27(19-4-7-25(30-2)23(29)13-19)22-9-11-34(26(22)15-32-28)16-18-8-10-31-14-18/h4-7,9,11-13,15,17-18,31H,3,8,10,14,16H2,1H3/t18-/m1/s1
InChIKeyDSIYBMPAJNUWNO-GOSISDBHSA-N
XLogP6.04
TPSA52.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.04
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-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493473
4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine
CID 153493445
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493379
1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
CID 161082616
4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
CID 149416554
4-[7-(3-fluoro-4-isocyanophenyl)-3-(piperidin-4-ylmethyl)imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline
CID 158275304
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
CID 153493456
4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
CID 153493394
7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 153493427
2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol
CID 153493393

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (CID 153493478) is 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc4nn(CC)cc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F.
What is the InChIKey of 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?
The InChIKey is DSIYBMPAJNUWNO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25FN6/c1-3-35-17-21-12-20(5-6-24(21)33-35)28-27(19-4-7-25(30-2)23(29)13-19)22-9-11-34(26(22)15-32-28)16-18-8-10-31-14-18/h4-7,9,11-13,15,17-18,31H,3,8,10,14,16H2,1H3/t18-/m1/s1.
What are the key properties of 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?
5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 464.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 153493478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).