(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;hydrochloride

C17H26ClF2N5O — CID 120954692

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;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H25F2N5O.ClH/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;1H
InChIKeyRYBXRKLBUAJLNO-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.13
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;hydrochloride

(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;hydrochloride (PubChem CID 120954692) has the molecular formula C17H26ClF2N5O and a molecular weight of 389.88 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;hydrochloride.

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;hydrochloride
PubChem CID120954692
Molecular FormulaC17H26ClF2N5O
Molecular Weight389.88 g/mol
Exact Mass389.18
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;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H25F2N5O.ClH/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;1H
InChIKeyRYBXRKLBUAJLNO-UHFFFAOYSA-N
XLogP2.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.13
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;hydrochloride?
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;hydrochloride (CID 120954692) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is RYBXRKLBUAJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O.ClH/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;1H.
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;hydrochloride?
(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;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 2.13, 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;hydrochloride is sourced from PubChem (CID 120954692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).