4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C26H21FN6OS — CID 16733941

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H21FN6OS/c27-17-1-3-18(4-2-17)31-26(34)33-11-8-16(9-12-33)23-14-20-21(7-10-28-25(20)32-23)30-19-5-6-22-24(13-19)35-15-29-22/h1-8,10,13-15H,9,11-12H2,(H,31,34)(H2,28,30,32)
InChIKeyZHIHAWHVJJRIIT-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.38
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 16733941) has the molecular formula C26H21FN6OS and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID16733941
Molecular FormulaC26H21FN6OS
Molecular Weight484.56 g/mol
Exact Mass484.15
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H21FN6OS/c27-17-1-3-18(4-2-17)31-26(34)33-11-8-16(9-12-33)23-14-20-21(7-10-28-25(20)32-23)30-19-5-6-22-24(13-19)35-15-29-22/h1-8,10,13-15H,9,11-12H2,(H,31,34)(H2,28,30,32)
InChIKeyZHIHAWHVJJRIIT-UHFFFAOYSA-N
XLogP6.38
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 16733941) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ZHIHAWHVJJRIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6OS/c27-17-1-3-18(4-2-17)31-26(34)33-11-8-16(9-12-33)23-14-20-21(7-10-28-25(20)32-23)30-19-5-6-22-24(13-19)35-15-29-22/h1-8,10,13-15H,9,11-12H2,(H,31,34)(H2,28,30,32).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 16733941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).