(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C19H16F2N6OS — CID 167448875

IUPAC(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2csc(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C19H16F2N6OS/c20-19(21)2-5-26(6-3-19)18(28)13-7-12-1-4-27(17(12)22-9-13)14-8-15(29-10-14)16-23-11-24-25-16/h1,4,7-11H,2-3,5-6H2,(H,23,24,25)
InChIKeyFRKWLMSQAZFYJP-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.74
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 167448875) has the molecular formula C19H16F2N6OS and a molecular weight of 414.44 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID167448875
Molecular FormulaC19H16F2N6OS
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2csc(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C19H16F2N6OS/c20-19(21)2-5-26(6-3-19)18(28)13-7-12-1-4-27(17(12)22-9-13)14-8-15(29-10-14)16-23-11-24-25-16/h1,4,7-11H,2-3,5-6H2,(H,23,24,25)
InChIKeyFRKWLMSQAZFYJP-UHFFFAOYSA-N
XLogP3.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 167448875) is (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2csc(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is FRKWLMSQAZFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS/c20-19(21)2-5-26(6-3-19)18(28)13-7-12-1-4-27(17(12)22-9-13)14-8-15(29-10-14)16-23-11-24-25-16/h1,4,7-11H,2-3,5-6H2,(H,23,24,25).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 414.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).