[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

C22H31F3N4O4 — CID 155452986

IUPAC[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESCNc1cnc2c(c1N1CC(C(F)(F)F)C[C@H](NC(=O)OC(C)(C)C)C1)CCC2OC(C)=O
InChIInChI=1S/C22H31F3N4O4/c1-12(30)32-17-7-6-15-18(17)27-9-16(26-5)19(15)29-10-13(22(23,24)25)8-14(11-29)28-20(31)33-21(2,3)4/h9,13-14,17,26H,6-8,10-11H2,1-5H3,(H,28,31)/t13?,14-,17?/m0/s1
InChIKeyHVNNXUWIXTXPOP-UUCFBXCCSA-N
MW472.51 g/mol
LogP3.96
Rot. Bonds4

About [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 155452986) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID155452986
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Name[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESCNc1cnc2c(c1N1CC(C(F)(F)F)C[C@H](NC(=O)OC(C)(C)C)C1)CCC2OC(C)=O
InChIInChI=1S/C22H31F3N4O4/c1-12(30)32-17-7-6-15-18(17)27-9-16(26-5)19(15)29-10-13(22(23,24)25)8-14(11-29)28-20(31)33-21(2,3)4/h9,13-14,17,26H,6-8,10-11H2,1-5H3,(H,28,31)/t13?,14-,17?/m0/s1
InChIKeyHVNNXUWIXTXPOP-UUCFBXCCSA-N
XLogP3.96
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The IUPAC name of [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 155452986) is [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.
What is the SMILES notation for [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The canonical SMILES for [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is CNc1cnc2c(c1N1CC(C(F)(F)F)C[C@H](NC(=O)OC(C)(C)C)C1)CCC2OC(C)=O.
What is the InChIKey of [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is HVNNXUWIXTXPOP-UUCFBXCCSA-N. The full InChI is InChI=1S/C22H31F3N4O4/c1-12(30)32-17-7-6-15-18(17)27-9-16(26-5)19(15)29-10-13(22(23,24)25)8-14(11-29)28-20(31)33-21(2,3)4/h9,13-14,17,26H,6-8,10-11H2,1-5H3,(H,28,31)/t13?,14-,17?/m0/s1.
What are the key properties of [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 472.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 155452986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).