3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide

C24H25F4N7O2S — CID 171530730

IUPAC3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)nccn3c2SC(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)14-5-6-19(37-2)18(12-14)31-8-3-4-17-23(38-24(26,27)28)35-11-10-32-20(21(35)34-17)33-16-7-9-30-13-15(16)25/h5-6,10-12,15-16,30-31H,7-9,13H2,1-2H3,(H,29,36)(H,32,33)/t15-,16+/m0/s1
InChIKeyDWYKDQUAPMEQHS-JKSUJKDBSA-N
MW551.57 g/mol
LogP3.28
Rot. Bonds7

About 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide

3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (PubChem CID 171530730) has the molecular formula C24H25F4N7O2S and a molecular weight of 551.57 g/mol. Its IUPAC name is 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
PubChem CID171530730
Molecular FormulaC24H25F4N7O2S
Molecular Weight551.57 g/mol
Exact Mass551.17
IUPAC Name3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)nccn3c2SC(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)14-5-6-19(37-2)18(12-14)31-8-3-4-17-23(38-24(26,27)28)35-11-10-32-20(21(35)34-17)33-16-7-9-30-13-15(16)25/h5-6,10-12,15-16,30-31H,7-9,13H2,1-2H3,(H,29,36)(H,32,33)/t15-,16+/m0/s1
InChIKeyDWYKDQUAPMEQHS-JKSUJKDBSA-N
XLogP3.28
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (CID 171530730) is 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CCNC[C@@H]4F)nccn3c2SC(F)(F)F)c1.
What is the InChIKey of 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
The InChIKey is DWYKDQUAPMEQHS-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H25F4N7O2S/c1-29-22(36)14-5-6-19(37-2)18(12-14)31-8-3-4-17-23(38-24(26,27)28)35-11-10-32-20(21(35)34-17)33-16-7-9-30-13-15(16)25/h5-6,10-12,15-16,30-31H,7-9,13H2,1-2H3,(H,29,36)(H,32,33)/t15-,16+/m0/s1.
What are the key properties of 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?
3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide has a molecular weight of 551.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 171530730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).