[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone

C20H18F3N7O — CID 175975003

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)C12C3C4C1C1C2C3C41Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)8-3-25-9(4-24-8)28-19-13-10-14(19)12-15(19)11(13)18(10,12)17(31)30-2-1-7(5-30)16-26-6-27-29-16/h3-4,6-7,10-15H,1-2,5H2,(H,25,28)(H,26,27,29)/t7-,10?,11?,12?,13?,14?,15?,18?,19?/m0/s1
InChIKeyUWIHKUBUKCRYBM-YFEUADHGSA-N
MW429.41 g/mol
LogP1.53
Rot. Bonds4

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone (PubChem CID 175975003) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone
PubChem CID175975003
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)C12C3C4C1C1C2C3C41Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)8-3-25-9(4-24-8)28-19-13-10-14(19)12-15(19)11(13)18(10,12)17(31)30-2-1-7(5-30)16-26-6-27-29-16/h3-4,6-7,10-15H,1-2,5H2,(H,25,28)(H,26,27,29)/t7-,10?,11?,12?,13?,14?,15?,18?,19?/m0/s1
InChIKeyUWIHKUBUKCRYBM-YFEUADHGSA-N
XLogP1.53
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone with MolForge

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Related Compounds

(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
(1-pyrrolidin-1-ylcyclopentyl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131923801
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 176654771
pyrrolidin-1-yl-[(3S,5S)-5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 133118108
pyrrolidin-1-yl-[5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 156606511
[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176654792
[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975203
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 95789013

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone (CID 175975003) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone is O=C(N1CC[C@H](c2ncn[nH]2)C1)C12C3C4C1C1C2C3C41Nc1cnc(C(F)(F)F)cn1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone?
The InChIKey is UWIHKUBUKCRYBM-YFEUADHGSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)8-3-25-9(4-24-8)28-19-13-10-14(19)12-15(19)11(13)18(10,12)17(31)30-2-1-7(5-30)16-26-6-27-29-16/h3-4,6-7,10-15H,1-2,5H2,(H,25,28)(H,26,27,29)/t7-,10?,11?,12?,13?,14?,15?,18?,19?/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone has a molecular weight of 429.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cuban-1-yl]methanone is sourced from PubChem (CID 175975003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).