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

C24H33F3N6O2 — CID 146011900

IUPAC2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCC(C)NC(c1ccc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C24H33F3N6O2/c1-15(2)30-20(24(25,26)27)16-4-6-17(7-5-16)31-21-19-18(8-12-29-22(19)34)33(32-21)23(10-11-28)9-3-13-35-14-23/h4-7,15,18-21,30-32H,3,8-10,12-14H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyCLHCAPHHRBEXLY-LUKFGJPWSA-N
MW494.56 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011900) has the molecular formula C24H33F3N6O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011900
Molecular FormulaC24H33F3N6O2
Molecular Weight494.56 g/mol
Exact Mass494.26
IUPAC Name2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCC(C)NC(c1ccc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C24H33F3N6O2/c1-15(2)30-20(24(25,26)27)16-4-6-17(7-5-16)31-21-19-18(8-12-29-22(19)34)33(32-21)23(10-11-28)9-3-13-35-14-23/h4-7,15,18-21,30-32H,3,8-10,12-14H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyCLHCAPHHRBEXLY-LUKFGJPWSA-N
XLogP2.81
TPSA101.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011900) is 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is CC(C)NC(c1ccc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is CLHCAPHHRBEXLY-LUKFGJPWSA-N. The full InChI is InChI=1S/C24H33F3N6O2/c1-15(2)30-20(24(25,26)27)16-4-6-17(7-5-16)31-21-19-18(8-12-29-22(19)34)33(32-21)23(10-11-28)9-3-13-35-14-23/h4-7,15,18-21,30-32H,3,8-10,12-14H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,23-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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 494.56 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-oxo-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]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 146011900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).