(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C16H18F3N7O — CID 138498663

IUPAC(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)CC1n1cnc2cnc3[nH]ncc3c21
InChIInChI=1S/C16H18F3N7O/c1-2-9-5-25(15(27)21-7-16(17,18)19)6-12(9)26-8-22-11-4-20-14-10(13(11)26)3-23-24-14/h3-4,8-9,12H,2,5-7H2,1H3,(H,21,27)(H,20,23,24)/t9-,12?/m0/s1
InChIKeyFTIUEOOXUWKHSM-QHGLUPRGSA-N
MW381.36 g/mol
LogP2.46
Rot. Bonds3

About (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 138498663) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID138498663
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)CC1n1cnc2cnc3[nH]ncc3c21
InChIInChI=1S/C16H18F3N7O/c1-2-9-5-25(15(27)21-7-16(17,18)19)6-12(9)26-8-22-11-4-20-14-10(13(11)26)3-23-24-14/h3-4,8-9,12H,2,5-7H2,1H3,(H,21,27)(H,20,23,24)/t9-,12?/m0/s1
InChIKeyFTIUEOOXUWKHSM-QHGLUPRGSA-N
XLogP2.46
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

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7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
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3-(5-Cyclopropyl-1H-pyrazol-3-yl)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridin-5-amine
CID 25115964
(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57384871
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CID 62706316
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1-[5-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 44547900

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 138498663) is (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@H]1CN(C(=O)NCC(F)(F)F)CC1n1cnc2cnc3[nH]ncc3c21.
What is the InChIKey of (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is FTIUEOOXUWKHSM-QHGLUPRGSA-N. The full InChI is InChI=1S/C16H18F3N7O/c1-2-9-5-25(15(27)21-7-16(17,18)19)6-12(9)26-8-22-11-4-20-14-10(13(11)26)3-23-24-14/h3-4,8-9,12H,2,5-7H2,1H3,(H,21,27)(H,20,23,24)/t9-,12?/m0/s1.
What are the key properties of (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138498663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).