N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

C26H30F3N6O2S+ — CID 178125515

IUPACN-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)cc23)[C@H]2C[N+]21CCO
InChIInChI=1S/C26H29F3N6O2S/c1-17-7-8-21(23-16-35(17,23)11-12-36)32-20-6-4-10-34-22(20)13-18(25(34)38-26(27,28)29)5-3-9-30-24(37)19-14-31-33(2)15-19/h4,6,10,13-15,17,21,23,32,36H,7-9,11-12,16H2,1-2H3/p+1/t17-,21+,23+,35?/m0/s1
InChIKeyJBGDDTWRYXONLG-ZBTHNGNTSA-O
MW547.63 g/mol
LogP3.22
Rot. Bonds7

About N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (PubChem CID 178125515) has the molecular formula C26H30F3N6O2S+ and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
PubChem CID178125515
Molecular FormulaC26H30F3N6O2S+
Molecular Weight547.63 g/mol
Exact Mass547.21
IUPAC NameN-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)cc23)[C@H]2C[N+]21CCO
InChIInChI=1S/C26H29F3N6O2S/c1-17-7-8-21(23-16-35(17,23)11-12-36)32-20-6-4-10-34-22(20)13-18(25(34)38-26(27,28)29)5-3-9-30-24(37)19-14-31-33(2)15-19/h4,6,10,13-15,17,21,23,32,36H,7-9,11-12,16H2,1-2H3/p+1/t17-,21+,23+,35?/m0/s1
InChIKeyJBGDDTWRYXONLG-ZBTHNGNTSA-O
XLogP3.22
TPSA83.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (CID 178125515) is N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is C[C@H]1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(C#CCNC(=O)c4cnn(C)c4)cc23)[C@H]2C[N+]21CCO.
What is the InChIKey of N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is JBGDDTWRYXONLG-ZBTHNGNTSA-O. The full InChI is InChI=1S/C26H29F3N6O2S/c1-17-7-8-21(23-16-35(17,23)11-12-36)32-20-6-4-10-34-22(20)13-18(25(34)38-26(27,28)29)5-3-9-30-24(37)19-14-31-33(2)15-19/h4,6,10,13-15,17,21,23,32,36H,7-9,11-12,16H2,1-2H3/p+1/t17-,21+,23+,35?/m0/s1.
What are the key properties of N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[[(2S,5R,6R)-1-(2-hydroxyethyl)-2-methyl-1-azoniabicyclo[4.1.0]heptan-5-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178125515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).