(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine

C22H21F3N8 — CID 72714478

IUPAC(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](N)C3)n2)n1
InChIInChI=1S/C22H21F3N8/c1-13-8-27-11-18(30-13)17-7-19-14(9-28-17)10-29-33(19)20-5-4-16(22(23,24)25)21(31-20)32-6-2-3-15(26)12-32/h4-5,7-11,15H,2-3,6,12,26H2,1H3/t15-/m0/s1
InChIKeyOHXQPUAQXWTIOM-HNNXBMFYSA-N
MW454.46 g/mol
LogP3.53
Rot. Bonds3

About (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine

(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine (PubChem CID 72714478) has the molecular formula C22H21F3N8 and a molecular weight of 454.46 g/mol. Its IUPAC name is (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
PubChem CID72714478
Molecular FormulaC22H21F3N8
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](N)C3)n2)n1
InChIInChI=1S/C22H21F3N8/c1-13-8-27-11-18(30-13)17-7-19-14(9-28-17)10-29-33(19)20-5-4-16(22(23,24)25)21(31-20)32-6-2-3-15(26)12-32/h4-5,7-11,15H,2-3,6,12,26H2,1H3/t15-/m0/s1
InChIKeyOHXQPUAQXWTIOM-HNNXBMFYSA-N
XLogP3.53
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?
The IUPAC name of (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine (CID 72714478) is (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine is Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](N)C3)n2)n1.
What is the InChIKey of (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?
The InChIKey is OHXQPUAQXWTIOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N8/c1-13-8-27-11-18(30-13)17-7-19-14(9-28-17)10-29-33(19)20-5-4-16(22(23,24)25)21(31-20)32-6-2-3-15(26)12-32/h4-5,7-11,15H,2-3,6,12,26H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?
(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine has a molecular weight of 454.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 72714478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).