2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C23H29F4N5O2 — CID 146011805

IUPAC2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCC(O)(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C23H29F4N5O2/c1-21(34,23(25,26)27)14-5-7-15(8-6-14)30-19-18-16(9-13-29-20(18)33)32(31-19)22(11-12-28)10-3-2-4-17(22)24/h5-8,16-19,30-31,34H,2-4,9-11,13H2,1H3,(H,29,33)/t16?,17-,18?,19?,21?,22-/m1/s1
InChIKeyGETCCPWHAWISES-GKLBRWAGSA-N
MW483.51 g/mol
LogP3.08
Rot. Bonds5

About 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 146011805) has the molecular formula C23H29F4N5O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
PubChem CID146011805
Molecular FormulaC23H29F4N5O2
Molecular Weight483.51 g/mol
Exact Mass483.23
IUPAC Name2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCC(O)(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C23H29F4N5O2/c1-21(34,23(25,26)27)14-5-7-15(8-6-14)30-19-18-16(9-13-29-20(18)33)32(31-19)22(11-12-28)10-3-2-4-17(22)24/h5-8,16-19,30-31,34H,2-4,9-11,13H2,1H3,(H,29,33)/t16?,17-,18?,19?,21?,22-/m1/s1
InChIKeyGETCCPWHAWISES-GKLBRWAGSA-N
XLogP3.08
TPSA100.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 146011805) is 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is CC(O)(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F.
What is the InChIKey of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is GETCCPWHAWISES-GKLBRWAGSA-N. The full InChI is InChI=1S/C23H29F4N5O2/c1-21(34,23(25,26)27)14-5-7-15(8-6-14)30-19-18-16(9-13-29-20(18)33)32(31-19)22(11-12-28)10-3-2-4-17(22)24/h5-8,16-19,30-31,34H,2-4,9-11,13H2,1H3,(H,29,33)/t16?,17-,18?,19?,21?,22-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 483.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146011805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).