(1S)-1'-[5-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C24H21ClF3N7S — CID 155796541

About (1S)-1'-[5-chloro-6-[[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-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 155796541) has the molecular formula C24H21ClF3N7S and a molecular weight of 532.00 g/mol. Its IUPAC name is (1S)-1'-[5-chloro-6-[[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-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 155796541
• Molecular Formula: C24H21ClF3N7S
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.12
• IUPAC Name: (1S)-1'-[5-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)c(Cl)nc3[nH]1)CC2
• InChI: InChI=1S/C24H21ClF3N7S/c25-18-21(36-15-6-3-9-30-17(15)24(26,27)28)32-20-19(31-18)33-22(34-20)35-10-7-23(8-11-35)12-13-4-1-2-5-14(13)16(23)29/h1-6,9,16H,7-8,10-12,29H2,(H,31,32,33,34)/t16-/m1/s1
• InChIKey: FREXVDICCYKVMN-MRXNPFEDSA-N
• XLogP: 5.41
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-chloro-6-[[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-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 155796541) is (1S)-1'-[5-chloro-6-[[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-chloro-6-[[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-chloro-6-[[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(c1nc3nc(Sc4cccnc4C(F)(F)F)c(Cl)nc3[nH]1)CC2.

What is the InChIKey of (1S)-1'-[5-chloro-6-[[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 FREXVDICCYKVMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21ClF3N7S/c25-18-21(36-15-6-3-9-30-17(15)24(26,27)28)32-20-19(31-18)33-22(34-20)35-10-7-23(8-11-35)12-13-4-1-2-5-14(13)16(23)29/h1-6,9,16H,7-8,10-12,29H2,(H,31,32,33,34)/t16-/m1/s1.

What are the key properties of (1S)-1'-[5-chloro-6-[[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-chloro-6-[[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 532.00 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[5-chloro-6-[[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 155796541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).