methyl 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]-3-pyridinyl]piperidine-4-carboxylate

C25H31F3N6O4 — CID 171557260

IUPACmethyl 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]-3-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)nc2)CC1
InChIInChI=1S/C25H31F3N6O4/c1-24(2)37-18-14-34(13-17(22(18)38-24)31-20-12-29-11-19(32-20)25(26,27)28)21-5-4-16(10-30-21)33-8-6-15(7-9-33)23(35)36-3/h4-5,10-12,15,17-18,22H,6-9,13-14H2,1-3H3,(H,31,32)/t17-,18-,22+/m0/s1
InChIKeyQBQYRRFPDVQJBG-NPPFBWRTSA-N
MW536.56 g/mol
LogP3.10
Rot. Bonds5

About methyl 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]-3-pyridinyl]piperidine-4-carboxylate

methyl 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]-3-pyridinyl]piperidine-4-carboxylate (PubChem CID 171557260) has the molecular formula C25H31F3N6O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is methyl 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]-3-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 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]-3-pyridinyl]piperidine-4-carboxylate
PubChem CID171557260
Molecular FormulaC25H31F3N6O4
Molecular Weight536.56 g/mol
Exact Mass536.24
IUPAC Namemethyl 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]-3-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)nc2)CC1
InChIInChI=1S/C25H31F3N6O4/c1-24(2)37-18-14-34(13-17(22(18)38-24)31-20-12-29-11-19(32-20)25(26,27)28)21-5-4-16(10-30-21)33-8-6-15(7-9-33)23(35)36-3/h4-5,10-12,15,17-18,22H,6-9,13-14H2,1-3H3,(H,31,32)/t17-,18-,22+/m0/s1
InChIKeyQBQYRRFPDVQJBG-NPPFBWRTSA-N
XLogP3.10
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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]-3-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-cyclopentyl-1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide
CID 171556711
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]-3-pyridinyl]piperidine-4-carboxylic acid
CID 171556712
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556989
(3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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 171557032
1-[6-(3,4-Dihydroxypiperidin-1-yl)-3-pyridinyl]piperidine-4-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557066
(3aS,7S,7aR)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171557541
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyridine-4-carboxamide
CID 171557573
(3aS,7S,7aR)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171557657
(3aS,7S,7aR)-5-benzyl-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 171557869
1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid
CID 171558755
Difluoromethane;ethyl 1-[5-(2-butoxyethylamino)-4-ethanimidoyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
CID 142960343

Frequently Asked Questions

What is the IUPAC name of methyl 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]-3-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of methyl 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]-3-pyridinyl]piperidine-4-carboxylate (CID 171557260) is methyl 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]-3-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 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]-3-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 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]-3-pyridinyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)nc2)CC1.
What is the InChIKey of methyl 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]-3-pyridinyl]piperidine-4-carboxylate?
The InChIKey is QBQYRRFPDVQJBG-NPPFBWRTSA-N. The full InChI is InChI=1S/C25H31F3N6O4/c1-24(2)37-18-14-34(13-17(22(18)38-24)31-20-12-29-11-19(32-20)25(26,27)28)21-5-4-16(10-30-21)33-8-6-15(7-9-33)23(35)36-3/h4-5,10-12,15,17-18,22H,6-9,13-14H2,1-3H3,(H,31,32)/t17-,18-,22+/m0/s1.
What are the key properties of methyl 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]-3-pyridinyl]piperidine-4-carboxylate?
methyl 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]-3-pyridinyl]piperidine-4-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-3-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 171557260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).