2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

C22H22F3N7O — CID 164859930

IUPAC2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESC[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1cccnc1
InChIInChI=1S/C22H22F3N7O/c1-13(14-3-2-5-27-9-14)29-20(33)31-11-21(12-31)4-6-32-18(21)8-17(30-32)15-7-16(22(23,24)25)19(26)28-10-15/h2-3,5,7-10,13H,4,6,11-12H2,1H3,(H2,26,28)(H,29,33)/t13-/m0/s1
InChIKeySVSACNHATZWSON-ZDUSSCGKSA-N
MW457.46 g/mol
LogP3.37
Rot. Bonds3

About 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (PubChem CID 164859930) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID164859930
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESC[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1cccnc1
InChIInChI=1S/C22H22F3N7O/c1-13(14-3-2-5-27-9-14)29-20(33)31-11-21(12-31)4-6-32-18(21)8-17(30-32)15-7-16(22(23,24)25)19(26)28-10-15/h2-3,5,7-10,13H,4,6,11-12H2,1H3,(H2,26,28)(H,29,33)/t13-/m0/s1
InChIKeySVSACNHATZWSON-ZDUSSCGKSA-N
XLogP3.37
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-pyridin-3-ylethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 170429458
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859835
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858674
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyrimidin-4-ylpropan-2-yl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779868
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-fluorophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780030
5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 164859732
2-(6-amino-5-cyano-3-pyridinyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 170429553
[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170429237
5-[(4S)-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 164858729
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-(2-cyanophenyl)ethyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858977
(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779991
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyridin-4-ylpropan-2-yl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858884

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (CID 164859930) is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.
What is the SMILES notation for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The canonical SMILES for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is C[C@H](NC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C(F)(F)F)c4)cc32)C1)c1cccnc1.
What is the InChIKey of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The InChIKey is SVSACNHATZWSON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-13(14-3-2-5-27-9-14)29-20(33)31-11-21(12-31)4-6-32-18(21)8-17(30-32)15-7-16(22(23,24)25)19(26)28-10-15/h2-3,5,7-10,13H,4,6,11-12H2,1H3,(H2,26,28)(H,29,33)/t13-/m0/s1.
What are the key properties of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 164859930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).