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

C24H29F3N6O4 — CID 171556712

IUPAC1-[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
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(C(=O)O)CC4)cn3)C[C@@H]2O1
InChIInChI=1S/C24H29F3N6O4/c1-23(2)36-17-13-33(20-4-3-15(9-29-20)32-7-5-14(6-8-32)22(34)35)12-16(21(17)37-23)30-19-11-28-10-18(31-19)24(25,26)27/h3-4,9-11,14,16-17,21H,5-8,12-13H2,1-2H3,(H,30,31)(H,34,35)/t16-,17-,21+/m0/s1
InChIKeyYGMSWBZJGKRJLK-XGHQBKJUSA-N
MW522.53 g/mol
LogP3.01
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]-3-pyridinyl]piperidine-4-carboxylic acid

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 (PubChem CID 171556712) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 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]-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[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
PubChem CID171556712
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name1-[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
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(C(=O)O)CC4)cn3)C[C@@H]2O1
InChIInChI=1S/C24H29F3N6O4/c1-23(2)36-17-13-33(20-4-3-15(9-29-20)32-7-5-14(6-8-32)22(34)35)12-16(21(17)37-23)30-19-11-28-10-18(31-19)24(25,26)27/h3-4,9-11,14,16-17,21H,5-8,12-13H2,1-2H3,(H,30,31)(H,34,35)/t16-,17-,21+/m0/s1
InChIKeyYGMSWBZJGKRJLK-XGHQBKJUSA-N
XLogP3.01
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-3-pyridinyl]piperidine-4-carboxylic acid 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
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
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
(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
(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557564
(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
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
N-pyridin-2-yl-8-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155835589
1-[[6-(2,6-Dimethylmorpholin-4-yl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylic acid
CID 122076212

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]-3-pyridinyl]piperidine-4-carboxylic acid?
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]-3-pyridinyl]piperidine-4-carboxylic acid (CID 171556712) 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]-3-pyridinyl]piperidine-4-carboxylic acid.
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]-3-pyridinyl]piperidine-4-carboxylic acid?
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]-3-pyridinyl]piperidine-4-carboxylic acid is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(N4CCC(C(=O)O)CC4)cn3)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]-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YGMSWBZJGKRJLK-XGHQBKJUSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c1-23(2)36-17-13-33(20-4-3-15(9-29-20)32-7-5-14(6-8-32)22(34)35)12-16(21(17)37-23)30-19-11-28-10-18(31-19)24(25,26)27/h3-4,9-11,14,16-17,21H,5-8,12-13H2,1-2H3,(H,30,31)(H,34,35)/t16-,17-,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]-3-pyridinyl]piperidine-4-carboxylic acid?
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 has a molecular weight of 522.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171556712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).