4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C26H26F4N6O2S — CID 171530751

IUPAC4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4[C@@H]5CN(C)C[C@@]54F)cccn3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C26H26F4N6O2S/c1-31-23(37)15-8-9-17(20(12-15)38-3)32-10-4-6-19-24(39-26(28,29)30)36-11-5-7-18(22(36)34-19)33-21-16-13-35(2)14-25(16,21)27/h5,7-9,11-12,16,21,32-33H,10,13-14H2,1-3H3,(H,31,37)/t16-,21-,25+/m0/s1
InChIKeyAEVUMAJNFSJNQK-WZSOFCAESA-N
MW562.59 g/mol
LogP3.84
Rot. Bonds7

About 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171530751) has the molecular formula C26H26F4N6O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171530751
Molecular FormulaC26H26F4N6O2S
Molecular Weight562.59 g/mol
Exact Mass562.18
IUPAC Name4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4[C@@H]5CN(C)C[C@@]54F)cccn3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C26H26F4N6O2S/c1-31-23(37)15-8-9-17(20(12-15)38-3)32-10-4-6-19-24(39-26(28,29)30)36-11-5-7-18(22(36)34-19)33-21-16-13-35(2)14-25(16,21)27/h5,7-9,11-12,16,21,32-33H,10,13-14H2,1-3H3,(H,31,37)/t16-,21-,25+/m0/s1
InChIKeyAEVUMAJNFSJNQK-WZSOFCAESA-N
XLogP3.84
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171530751) is 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@H]4[C@@H]5CN(C)C[C@@]54F)cccn3c2SC(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is AEVUMAJNFSJNQK-WZSOFCAESA-N. The full InChI is InChI=1S/C26H26F4N6O2S/c1-31-23(37)15-8-9-17(20(12-15)38-3)32-10-4-6-19-24(39-26(28,29)30)36-11-5-7-18(22(36)34-19)33-21-16-13-35(2)14-25(16,21)27/h5,7-9,11-12,16,21,32-33H,10,13-14H2,1-3H3,(H,31,37)/t16-,21-,25+/m0/s1.
What are the key properties of 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 562.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[[(1S,5S,6S)-1-fluoro-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171530751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).