(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid

C18H22F3N5O3S — CID 155840824

IUPAC(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C(=O)c1n[nH]c2c1CN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-11-3-2-6-21(11)16(22)15-12-9-20(7-4-13(12)18-19-15)10-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyKUDSZZFXBVEHPN-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.68
Rot. Bonds3

About (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid

(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840824) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155840824
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C(=O)c1n[nH]c2c1CN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-11-3-2-6-21(11)16(22)15-12-9-20(7-4-13(12)18-19-15)10-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyKUDSZZFXBVEHPN-UHFFFAOYSA-N
XLogP2.68
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 155840824) is (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid is CC1CCCN1C(=O)c1n[nH]c2c1CN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KUDSZZFXBVEHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-11-3-2-6-21(11)16(22)15-12-9-20(7-4-13(12)18-19-15)10-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,18,19);(H,6,7).
What are the key properties of (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
(2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).