N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C21H21F2N5O — CID 58374625

IUPACN-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)C4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H21F2N5O/c22-21(23)10-11-27(13-21)12-14-4-6-15(7-5-14)17-2-1-3-18-24-20(26-28(17)18)25-19(29)16-8-9-16/h1-7,16H,8-13H2,(H,25,26,29)
InChIKeyXNLHLNNEYLSCNT-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.59
Rot. Bonds5

About N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 58374625) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID58374625
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)C4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H21F2N5O/c22-21(23)10-11-27(13-21)12-14-4-6-15(7-5-14)17-2-1-3-18-24-20(26-28(17)18)25-19(29)16-8-9-16/h1-7,16H,8-13H2,(H,25,26,29)
InChIKeyXNLHLNNEYLSCNT-UHFFFAOYSA-N
XLogP3.59
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 58374625) is N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)C4)cc3)n2n1)C1CC1.
What is the InChIKey of N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is XNLHLNNEYLSCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c22-21(23)10-11-27(13-21)12-14-4-6-15(7-5-14)17-2-1-3-18-24-20(26-28(17)18)25-19(29)16-8-9-16/h1-7,16H,8-13H2,(H,25,26,29).
What are the key properties of N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58374625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).