1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

C27H28F3N5OS — CID 178125327

IUPAC1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC6C[C@H]4CC65)cccn3c2SC(F)(F)F)cn1
InChIInChI=1S/C27H28F3N5OS/c1-34-15-20(14-32-34)25(36)31-8-2-4-17-13-24-23(5-3-9-35(24)26(17)37-27(28,29)30)33-22-7-6-16-10-18-11-19(22)12-21(16)18/h3,5,9,13-16,18-19,21-22,33H,6-8,10-12H2,1H3,(H,31,36)/t16-,18?,19+,21?,22-/m1/s1
InChIKeyCLVIBMXTRPLFKL-OZKQMDCASA-N
MW527.62 g/mol
LogP5.30
Rot. Bonds5

About 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide

1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 178125327) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
PubChem CID178125327
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC6C[C@H]4CC65)cccn3c2SC(F)(F)F)cn1
InChIInChI=1S/C27H28F3N5OS/c1-34-15-20(14-32-34)25(36)31-8-2-4-17-13-24-23(5-3-9-35(24)26(17)37-27(28,29)30)33-22-7-6-16-10-18-11-19(22)12-21(16)18/h3,5,9,13-16,18-19,21-22,33H,6-8,10-12H2,1H3,(H,31,36)/t16-,18?,19+,21?,22-/m1/s1
InChIKeyCLVIBMXTRPLFKL-OZKQMDCASA-N
XLogP5.30
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide (CID 178125327) is 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC6C[C@H]4CC65)cccn3c2SC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
The InChIKey is CLVIBMXTRPLFKL-OZKQMDCASA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-34-15-20(14-32-34)25(36)31-8-2-4-17-13-24-23(5-3-9-35(24)26(17)37-27(28,29)30)33-22-7-6-16-10-18-11-19(22)12-21(16)18/h3,5,9,13-16,18-19,21-22,33H,6-8,10-12H2,1H3,(H,31,36)/t16-,18?,19+,21?,22-/m1/s1.
What are the key properties of 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide?
1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[8-[[(3R,6R,7S)-6-tricyclo[5.2.1.03,9]decanyl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178125327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).