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

C23H28F3N5O2 — CID 146011914

IUPAC2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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(C4(C(F)(F)F)CC4)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C23H28F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)29-19-18-17(6-12-28-20(18)32)31(30-19)21(10-11-27)7-1-13-33-14-21/h2-5,17-19,29-30H,1,6-10,12-14H2,(H,28,32)/t17?,18?,19?,21-/m0/s1
InChIKeyCSMONMWUMQVFHC-GJFGYCNFSA-N
MW463.50 g/mol
LogP2.81
Rot. Bonds5

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

2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011914) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011914
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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(C4(C(F)(F)F)CC4)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C23H28F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)29-19-18-17(6-12-28-20(18)32)31(30-19)21(10-11-27)7-1-13-33-14-21/h2-5,17-19,29-30H,1,6-10,12-14H2,(H,28,32)/t17?,18?,19?,21-/m0/s1
InChIKeyCSMONMWUMQVFHC-GJFGYCNFSA-N
XLogP2.81
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011914) is 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-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(C4(C(F)(F)F)CC4)cc3)C3C(=O)NCCC32)CCCOC1.
What is the InChIKey of 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is CSMONMWUMQVFHC-GJFGYCNFSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)29-19-18-17(6-12-28-20(18)32)31(30-19)21(10-11-27)7-1-13-33-14-21/h2-5,17-19,29-30H,1,6-10,12-14H2,(H,28,32)/t17?,18?,19?,21-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 463.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 146011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).