6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

C23H23F4N7O2S — CID 171530920

IUPAC6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CNC[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C23H23F4N7O2S/c1-28-21(35)15-7-8-18(36-2)19(32-15)30-9-3-5-16-22(37-23(25,26)27)34-10-4-6-14(20(34)33-16)31-17-12-29-11-13(17)24/h4,6-8,10,13,17,29,31H,9,11-12H2,1-2H3,(H,28,35)(H,30,32)/t13-,17+/m0/s1
InChIKeyQAMUTGUUSGCRBQ-SUMWQHHRSA-N
MW537.54 g/mol
LogP2.89
Rot. Bonds7

About 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide

6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 171530920) has the molecular formula C23H23F4N7O2S and a molecular weight of 537.54 g/mol. Its IUPAC name is 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
PubChem CID171530920
Molecular FormulaC23H23F4N7O2S
Molecular Weight537.54 g/mol
Exact Mass537.16
IUPAC Name6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CNC[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C23H23F4N7O2S/c1-28-21(35)15-7-8-18(36-2)19(32-15)30-9-3-5-16-22(37-23(25,26)27)34-10-4-6-14(20(34)33-16)31-17-12-29-11-13(17)24/h4,6-8,10,13,17,29,31H,9,11-12H2,1-2H3,(H,28,35)(H,30,32)/t13-,17+/m0/s1
InChIKeyQAMUTGUUSGCRBQ-SUMWQHHRSA-N
XLogP2.89
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 52.89
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 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (CID 171530920) is 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(OC)c(NCC#Cc2nc3c(N[C@@H]4CNC[C@@H]4F)cccn3c2SC(F)(F)F)n1.
What is the InChIKey of 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is QAMUTGUUSGCRBQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H23F4N7O2S/c1-28-21(35)15-7-8-18(36-2)19(32-15)30-9-3-5-16-22(37-23(25,26)27)34-10-4-6-14(20(34)33-16)31-17-12-29-11-13(17)24/h4,6-8,10,13,17,29,31H,9,11-12H2,1-2H3,(H,28,35)(H,30,32)/t13-,17+/m0/s1.
What are the key properties of 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[8-[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 171530920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).