(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C17H25F2N5O — CID 120954693

IUPAC(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H25F2N5O/c18-17(19)9-13(20-11-17)16(25)23-7-4-5-12(10-23)15-22-21-14-6-2-1-3-8-24(14)15/h12-13,20H,1-11H2
InChIKeyYFFDFWBLCCNULO-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.71
Rot. Bonds2

About (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 120954693) has the molecular formula C17H25F2N5O and a molecular weight of 353.42 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID120954693
Molecular FormulaC17H25F2N5O
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H25F2N5O/c18-17(19)9-13(20-11-17)16(25)23-7-4-5-12(10-23)15-22-21-14-6-2-1-3-8-24(14)15/h12-13,20H,1-11H2
InChIKeyYFFDFWBLCCNULO-UHFFFAOYSA-N
XLogP1.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 120954693) is (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(C1CC(F)(F)CN1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is YFFDFWBLCCNULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O/c18-17(19)9-13(20-11-17)16(25)23-7-4-5-12(10-23)15-22-21-14-6-2-1-3-8-24(14)15/h12-13,20H,1-11H2.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120954693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).