[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol

C23H30F3N7O3 — CID 171557737

IUPAC[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(CO)CC4)nn3)C[C@@H]2O1
InChIInChI=1S/C23H30F3N7O3/c1-22(2)35-16-12-33(20-4-3-19(30-31-20)32-7-5-14(13-34)6-8-32)11-15(21(16)36-22)28-18-10-27-9-17(29-18)23(24,25)26/h3-4,9-10,14-16,21,34H,5-8,11-13H2,1-2H3,(H,28,29)/t15-,16-,21+/m0/s1
InChIKeyXLBQVUUVWLPKSB-CKJXQJPGSA-N
MW509.53 g/mol
LogP2.31
Rot. Bonds5

About [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol

[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol (PubChem CID 171557737) has the molecular formula C23H30F3N7O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol
PubChem CID171557737
Molecular FormulaC23H30F3N7O3
Molecular Weight509.53 g/mol
Exact Mass509.24
IUPAC Name[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(CO)CC4)nn3)C[C@@H]2O1
InChIInChI=1S/C23H30F3N7O3/c1-22(2)35-16-12-33(20-4-3-19(30-31-20)32-7-5-14(13-34)6-8-32)11-15(21(16)36-22)28-18-10-27-9-17(29-18)23(24,25)26/h3-4,9-10,14-16,21,34H,5-8,11-13H2,1-2H3,(H,28,29)/t15-,16-,21+/m0/s1
InChIKeyXLBQVUUVWLPKSB-CKJXQJPGSA-N
XLogP2.31
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol with MolForge

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Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-pyridazin-3-yl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556810
(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557249
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-4-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557485
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557736
(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557920
(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171558412
1-[6-[4-(Hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015752

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol (CID 171557737) is [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(CO)CC4)nn3)C[C@@H]2O1.
What is the InChIKey of [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol?
The InChIKey is XLBQVUUVWLPKSB-CKJXQJPGSA-N. The full InChI is InChI=1S/C23H30F3N7O3/c1-22(2)35-16-12-33(20-4-3-19(30-31-20)32-7-5-14(13-34)6-8-32)11-15(21(16)36-22)28-18-10-27-9-17(29-18)23(24,25)26/h3-4,9-10,14-16,21,34H,5-8,11-13H2,1-2H3,(H,28,29)/t15-,16-,21+/m0/s1.
What are the key properties of [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol?
[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol has a molecular weight of 509.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 171557737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).