2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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

C25H35F3N6O2 — CID 146011888

IUPAC2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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
SMILESCC(C)(C)NC(c1ccc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C25H35F3N6O2/c1-23(2,3)32-20(25(26,27)28)16-5-7-17(8-6-16)31-21-19-18(9-13-30-22(19)35)34(33-21)24(11-12-29)10-4-14-36-15-24/h5-8,18-21,31-33H,4,9-11,13-15H2,1-3H3,(H,30,35)/t18?,19?,20?,21?,24-/m0/s1
InChIKeyVCMQVMOIWILOFZ-UTPTYXDVSA-N
MW508.59 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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-(tert-butylamino)-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 146011888) has the molecular formula C25H35F3N6O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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-(tert-butylamino)-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 CID146011888
Molecular FormulaC25H35F3N6O2
Molecular Weight508.59 g/mol
Exact Mass508.28
IUPAC Name2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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
SMILESCC(C)(C)NC(c1ccc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C25H35F3N6O2/c1-23(2,3)32-20(25(26,27)28)16-5-7-17(8-6-16)31-21-19-18(9-13-30-22(19)35)34(33-21)24(11-12-29)10-4-14-36-15-24/h5-8,18-21,31-33H,4,9-11,13-15H2,1-3H3,(H,30,35)/t18?,19?,20?,21?,24-/m0/s1
InChIKeyVCMQVMOIWILOFZ-UTPTYXDVSA-N
XLogP3.20
TPSA101.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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-(tert-butylamino)-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 146011888) is 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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-(tert-butylamino)-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-(tert-butylamino)-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 CC(C)(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-[3-[4-[1-(tert-butylamino)-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 VCMQVMOIWILOFZ-UTPTYXDVSA-N. The full InChI is InChI=1S/C25H35F3N6O2/c1-23(2,3)32-20(25(26,27)28)16-5-7-17(8-6-16)31-21-19-18(9-13-30-22(19)35)34(33-21)24(11-12-29)10-4-14-36-15-24/h5-8,18-21,31-33H,4,9-11,13-15H2,1-3H3,(H,30,35)/t18?,19?,20?,21?,24-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-[4-[1-(tert-butylamino)-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-(tert-butylamino)-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 508.59 g/mol, XLogP of 3.20, 6 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-(tert-butylamino)-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 146011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).