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

C27H21F3N6OS — CID 16733903

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H21F3N6OS/c28-27(29,30)17-1-3-18(4-2-17)34-26(37)36-11-8-16(9-12-36)23-14-20-21(7-10-31-25(20)35-23)33-19-5-6-22-24(13-19)38-15-32-22/h1-8,10,13-15H,9,11-12H2,(H,34,37)(H2,31,33,35)
InChIKeyIFKXIQOTRMDAEX-UHFFFAOYSA-N
MW534.57 g/mol
LogP7.26
Rot. Bonds4

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

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 16733903) has the molecular formula C27H21F3N6OS and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID16733903
Molecular FormulaC27H21F3N6OS
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H21F3N6OS/c28-27(29,30)17-1-3-18(4-2-17)34-26(37)36-11-8-16(9-12-36)23-14-20-21(7-10-31-25(20)35-23)33-19-5-6-22-24(13-19)38-15-32-22/h1-8,10,13-15H,9,11-12H2,(H,34,37)(H2,31,33,35)
InChIKeyIFKXIQOTRMDAEX-UHFFFAOYSA-N
XLogP7.26
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 57.26
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 16733903) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(C(F)(F)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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IFKXIQOTRMDAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS/c28-27(29,30)17-1-3-18(4-2-17)34-26(37)36-11-8-16(9-12-36)23-14-20-21(7-10-31-25(20)35-23)33-19-5-6-22-24(13-19)38-15-32-22/h1-8,10,13-15H,9,11-12H2,(H,34,37)(H2,31,33,35).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 7.26, 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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 16733903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).