2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium

C29H30F6N7O3+ — CID 167521525

IUPAC2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium
SMILESCn1nc(C#C[N+]#CCNC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C3(C(F)(F)F)CC3)CCC(C)(C)C23CC3)c2ccncc21
InChIInChI=1S/C29H29F6N7O3/c1-25(2)10-15-42(23(44)20(39-24(45)28(30,31)32)26(6-7-26)29(33,34)35)21(27(25)8-9-27)22(43)38-14-13-36-12-5-18-17-4-11-37-16-19(17)41(3)40-18/h4,11,16,20-21H,6-10,14-15H2,1-3H3,(H-,38,39,43,45)/p+1/t20-,21-/m1/s1
InChIKeyJSECEUOPACWLRC-NHCUHLMSSA-O
MW638.59 g/mol
LogP3.52
Rot. Bonds5

About 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium

2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium (PubChem CID 167521525) has the molecular formula C29H30F6N7O3+ and a molecular weight of 638.59 g/mol. Its IUPAC name is 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium.

Molecular Properties

Compound Name2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium
PubChem CID167521525
Molecular FormulaC29H30F6N7O3+
Molecular Weight638.59 g/mol
Exact Mass638.23
IUPAC Name2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium
SMILESCn1nc(C#C[N+]#CCNC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C3(C(F)(F)F)CC3)CCC(C)(C)C23CC3)c2ccncc21
InChIInChI=1S/C29H29F6N7O3/c1-25(2)10-15-42(23(44)20(39-24(45)28(30,31)32)26(6-7-26)29(33,34)35)21(27(25)8-9-27)22(43)38-14-13-36-12-5-18-17-4-11-37-16-19(17)41(3)40-18/h4,11,16,20-21H,6-10,14-15H2,1-3H3,(H-,38,39,43,45)/p+1/t20-,21-/m1/s1
InChIKeyJSECEUOPACWLRC-NHCUHLMSSA-O
XLogP3.52
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium?
The IUPAC name of 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium (CID 167521525) is 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium.
What is the SMILES notation for 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium?
The canonical SMILES for 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium is Cn1nc(C#C[N+]#CCNC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C3(C(F)(F)F)CC3)CCC(C)(C)C23CC3)c2ccncc21.
What is the InChIKey of 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium?
The InChIKey is JSECEUOPACWLRC-NHCUHLMSSA-O. The full InChI is InChI=1S/C29H29F6N7O3/c1-25(2)10-15-42(23(44)20(39-24(45)28(30,31)32)26(6-7-26)29(33,34)35)21(27(25)8-9-27)22(43)38-14-13-36-12-5-18-17-4-11-37-16-19(17)41(3)40-18/h4,11,16,20-21H,6-10,14-15H2,1-3H3,(H-,38,39,43,45)/p+1/t20-,21-/m1/s1.
What are the key properties of 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium?
2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium has a molecular weight of 638.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium is sourced from PubChem (CID 167521525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).