N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 155857148

IUPACN-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCc2n[nH]c3c2CCN(CC2CCCC2)C3)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-2-5-13(4-1)11-23-9-6-14-15(21-22-16(14)12-23)10-20-17-18-7-3-8-19-17;3-2(4,5)1(6)7/h3,7-8,13H,1-2,4-6,9-12H2,(H,21,22)(H,18,19,20);(H,6,7)
InChIKeyHWRXSITXLJVIPI-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.99
Rot. Bonds5

About N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155857148) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155857148
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC NameN-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NCc2n[nH]c3c2CCN(CC2CCCC2)C3)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-2-5-13(4-1)11-23-9-6-14-15(21-22-16(14)12-23)10-20-17-18-7-3-8-19-17;3-2(4,5)1(6)7/h3,7-8,13H,1-2,4-6,9-12H2,(H,21,22)(H,18,19,20);(H,6,7)
InChIKeyHWRXSITXLJVIPI-UHFFFAOYSA-N
XLogP2.99
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155857148) is N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NCc2n[nH]c3c2CCN(CC2CCCC2)C3)nc1.
What is the InChIKey of N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HWRXSITXLJVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-2-5-13(4-1)11-23-9-6-14-15(21-22-16(14)12-23)10-20-17-18-7-3-8-19-17;3-2(4,5)1(6)7/h3,7-8,13H,1-2,4-6,9-12H2,(H,21,22)(H,18,19,20);(H,6,7).
What are the key properties of N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(cyclopentylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).