(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C24H22F3N7S — CID 155796647

IUPAC(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
InChIKeyREEKVEYVOMDHAS-GOSISDBHSA-N
MW497.55 g/mol
LogP4.76
Rot. Bonds3

About (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 155796647) has the molecular formula C24H22F3N7S and a molecular weight of 497.55 g/mol. Its IUPAC name is (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID155796647
Molecular FormulaC24H22F3N7S
Molecular Weight497.55 g/mol
Exact Mass497.16
IUPAC Name(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
InChIKeyREEKVEYVOMDHAS-GOSISDBHSA-N
XLogP4.76
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 155796647) is (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is N[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2.
What is the InChIKey of (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is REEKVEYVOMDHAS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1.
What are the key properties of (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 497.55 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 155796647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).