4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

About 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide

4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide (PubChem CID 167620380) has the molecular formula C40H40F6N10O3S2 and a molecular weight of 886.95 g/mol. Its IUPAC name is 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
PubChem CID	167620380
Molecular Formula	C40H40F6N10O3S2
Molecular Weight	886.95 g/mol
Exact Mass	886.26
IUPAC Name	4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
SMILES	FC1(F)CCNCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)nn23)s1
InChI	InChI=1S/C20H20F3N5OS.C15H11FN4O2S.C5H9F2N/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27;16-10-6-9(10)14(22)18-15-17-13-3-1-2-11(20(13)19-15)12-5-4-8(7-21)23-12;6-5(7)1-3-8-4-2-5/h1-5,13-14H,6-11H2,(H,25,26,29);1-5,7,9-10H,6H2,(H,18,19,22);8H,1-4H2/t13-,14-;9-,10-;/m00./s1
InChIKey	MIWRODZNRYPNQO-WVRRPVHPSA-N
XLogP	7.56
TPSA	150.92 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide (CID 167620380) is 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide is FC1(F)CCNCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)nn23)s1.

What is the InChIKey of 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The InChIKey is MIWRODZNRYPNQO-WVRRPVHPSA-N. The full InChI is InChI=1S/C20H20F3N5OS.C15H11FN4O2S.C5H9F2N/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27;16-10-6-9(10)14(22)18-15-17-13-3-1-2-11(20(13)19-15)12-5-4-8(7-21)23-12;6-5(7)1-3-8-4-2-5/h1-5,13-14H,6-11H2,(H,25,26,29);1-5,7,9-10H,6H2,(H,18,19,22);8H,1-4H2/t13-,14-;9-,10-;/m00./s1.

What are the key properties of 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

Where does this data come from?

All data for 4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167620380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).