2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C21H27F3N6O2 — CID 146011887

IUPAC2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESN#CC[C@@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)17(26)13-2-4-14(5-3-13)28-18-16-15(6-10-27-19(16)31)30(29-18)20(8-9-25)7-1-11-32-12-20/h2-5,15-18,28-29H,1,6-8,10-12,26H2,(H,27,31)/t15?,16?,17?,18?,20-/m0/s1
InChIKeyBRAQDHBGJBSTHC-RRNDVRHKSA-N
MW452.48 g/mol
LogP1.77
Rot. Bonds5

About 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011887) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011887
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESN#CC[C@@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)17(26)13-2-4-14(5-3-13)28-18-16-15(6-10-27-19(16)31)30(29-18)20(8-9-25)7-1-11-32-12-20/h2-5,15-18,28-29H,1,6-8,10-12,26H2,(H,27,31)/t15?,16?,17?,18?,20-/m0/s1
InChIKeyBRAQDHBGJBSTHC-RRNDVRHKSA-N
XLogP1.77
TPSA115.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011887) is 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is N#CC[C@@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1.
What is the InChIKey of 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is BRAQDHBGJBSTHC-RRNDVRHKSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c22-21(23,24)17(26)13-2-4-14(5-3-13)28-18-16-15(6-10-27-19(16)31)30(29-18)20(8-9-25)7-1-11-32-12-20/h2-5,15-18,28-29H,1,6-8,10-12,26H2,(H,27,31)/t15?,16?,17?,18?,20-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 452.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 146011887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).