4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide

C26H23N7S — CID 16734808

IUPAC4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H23N7S/c34-26(30-19-4-2-1-3-5-19)33-12-9-17(10-13-33)24-15-21-23(8-11-27-25(21)31-24)29-20-6-7-22-18(14-20)16-28-32-22/h1-9,11,14-16H,10,12-13H2,(H,28,32)(H,30,34)(H2,27,29,31)
InChIKeyMOUBVEVZTFGKEE-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.67
Rot. Bonds4

About 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide

4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 16734808) has the molecular formula C26H23N7S and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID16734808
Molecular FormulaC26H23N7S
Molecular Weight465.59 g/mol
Exact Mass465.17
IUPAC Name4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H23N7S/c34-26(30-19-4-2-1-3-5-19)33-12-9-17(10-13-33)24-15-21-23(8-11-27-25(21)31-24)29-20-6-7-22-18(14-20)16-28-32-22/h1-9,11,14-16H,10,12-13H2,(H,28,32)(H,30,34)(H2,27,29,31)
InChIKeyMOUBVEVZTFGKEE-UHFFFAOYSA-N
XLogP5.67
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 16734808) is 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide is S=C(Nc1ccccc1)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is MOUBVEVZTFGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7S/c34-26(30-19-4-2-1-3-5-19)33-12-9-17(10-13-33)24-15-21-23(8-11-27-25(21)31-24)29-20-6-7-22-18(14-20)16-28-32-22/h1-9,11,14-16H,10,12-13H2,(H,28,32)(H,30,34)(H2,27,29,31).
What are the key properties of 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 465.59 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 16734808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).