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

C24H25F4N7O2S — CID 171530821

IUPAC6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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]4CN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)16-8-9-19(37-3)20(32-16)30-10-4-6-17-23(38-24(26,27)28)35-11-5-7-15(21(35)33-17)31-18-13-34(2)12-14(18)25/h5,7-9,11,14,18,31H,10,12-13H2,1-3H3,(H,29,36)(H,30,32)/t14-,18+/m0/s1
InChIKeyJWMOKDMGMURIAW-KBXCAEBGSA-N
MW551.57 g/mol
LogP3.24
Rot. Bonds7

About 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 171530821) has the molecular formula C24H25F4N7O2S and a molecular weight of 551.57 g/mol. Its IUPAC name is 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide
PubChem CID171530821
Molecular FormulaC24H25F4N7O2S
Molecular Weight551.57 g/mol
Exact Mass551.17
IUPAC Name6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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]4CN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1
InChIInChI=1S/C24H25F4N7O2S/c1-29-22(36)16-8-9-19(37-3)20(32-16)30-10-4-6-17-23(38-24(26,27)28)35-11-5-7-15(21(35)33-17)31-18-13-34(2)12-14(18)25/h5,7-9,11,14,18,31H,10,12-13H2,1-3H3,(H,29,36)(H,30,32)/t14-,18+/m0/s1
InChIKeyJWMOKDMGMURIAW-KBXCAEBGSA-N
XLogP3.24
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide (CID 171530821) is 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-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]4CN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)n1.
What is the InChIKey of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is JWMOKDMGMURIAW-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H25F4N7O2S/c1-29-22(36)16-8-9-19(37-3)20(32-16)30-10-4-6-17-23(38-24(26,27)28)35-11-5-7-15(21(35)33-17)31-18-13-34(2)12-14(18)25/h5,7-9,11,14,18,31H,10,12-13H2,1-3H3,(H,29,36)(H,30,32)/t14-,18+/m0/s1.
What are the key properties of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-fluoro-1-methylpyrrolidin-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 551.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-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 171530821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).