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

C17H21F3N6O2 — CID 155855426

IUPACN-[[6-(cyclopropylmethyl)-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(CC2CC2)C3)nc1
InChIInChI=1S/C15H20N6.C2HF3O2/c1-5-16-15(17-6-1)18-8-13-12-4-7-21(9-11-2-3-11)10-14(12)20-19-13;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyBGNBFIZVJTVSIF-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.21
Rot. Bonds5

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

N-[[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155855426) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[[6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155855426
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC NameN-[[6-(cyclopropylmethyl)-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(CC2CC2)C3)nc1
InChIInChI=1S/C15H20N6.C2HF3O2/c1-5-16-15(17-6-1)18-8-13-12-4-7-21(9-11-2-3-11)10-14(12)20-19-13;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyBGNBFIZVJTVSIF-UHFFFAOYSA-N
XLogP2.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-pyrimidin-2-yl-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 56787409
N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine
CID 97404947
N-[(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118742577
N-[[6-(oxan-4-yl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118742644
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127022424
5,6,7,8-Tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine trifluoroacetate
CID 66861279
(2S)-N-pyrimidin-2-yl-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 95621756
(2R)-N-pyrimidin-2-yl-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 95621757
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154884584
3-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole;bis(2,2,2-trifluoroacetic acid)
CID 154885181
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187

Frequently Asked Questions

What is the IUPAC name of N-[[6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155855426) is N-[[6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC2CC2)C3)nc1.
What is the InChIKey of N-[[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BGNBFIZVJTVSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.C2HF3O2/c1-5-16-15(17-6-1)18-8-13-12-4-7-21(9-11-2-3-11)10-14(12)20-19-13;3-2(4,5)1(6)7/h1,5-6,11H,2-4,7-10H2,(H,19,20)(H,16,17,18);(H,6,7).
What are the key properties of N-[[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[6-(cyclopropylmethyl)-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 398.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(cyclopropylmethyl)-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 155855426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).