4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C28H31F3N6O2S — CID 176992397

IUPAC4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)ccc4n3c2SC(F)(F)CC4)c(OC)c1
InChIInChI=1S/C28H31F3N6O2S/c1-32-26(38)17-6-8-21(24(15-17)39-3)33-13-4-5-23-27-37-18(10-12-28(30,31)40-27)7-9-22(25(37)35-23)34-20-11-14-36(2)16-19(20)29/h6-9,15,19-20,33-34H,10-14,16H2,1-3H3,(H,32,38)/t19-,20+/m0/s1
InChIKeyGZSDTKWMQABPOP-VQTJNVASSA-N
MW572.66 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 176992397) has the molecular formula C28H31F3N6O2S and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID176992397
Molecular FormulaC28H31F3N6O2S
Molecular Weight572.66 g/mol
Exact Mass572.22
IUPAC Name4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)ccc4n3c2SC(F)(F)CC4)c(OC)c1
InChIInChI=1S/C28H31F3N6O2S/c1-32-26(38)17-6-8-21(24(15-17)39-3)33-13-4-5-23-27-37-18(10-12-28(30,31)40-27)7-9-22(25(37)35-23)34-20-11-14-36(2)16-19(20)29/h6-9,15,19-20,33-34H,10-14,16H2,1-3H3,(H,32,38)/t19-,20+/m0/s1
InChIKeyGZSDTKWMQABPOP-VQTJNVASSA-N
XLogP4.25
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-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-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 176992397) is 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nc3c(N[C@@H]4CCN(C)C[C@@H]4F)ccc4n3c2SC(F)(F)CC4)c(OC)c1.
What is the InChIKey of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is GZSDTKWMQABPOP-VQTJNVASSA-N. The full InChI is InChI=1S/C28H31F3N6O2S/c1-32-26(38)17-6-8-21(24(15-17)39-3)33-13-4-5-23-27-37-18(10-12-28(30,31)40-27)7-9-22(25(37)35-23)34-20-11-14-36(2)16-19(20)29/h6-9,15,19-20,33-34H,10-14,16H2,1-3H3,(H,32,38)/t19-,20+/m0/s1.
What are the key properties of 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 572.66 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 176992397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).