cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C26H34F2N6O2 — CID 138403457

IUPACcis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCc1cc(NC2NN([C@H]3CCCC[C@@H]3C#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C26H34F2N6O2/c1-16-14-18(6-7-19(16)25(36)33-12-9-26(27,28)10-13-33)31-23-22-21(8-11-30-24(22)35)34(32-23)20-5-3-2-4-17(20)15-29/h6-7,14,17,20-23,31-32H,2-5,8-13H2,1H3,(H,30,35)/t17-,20+,21?,22?,23?/m1/s1
InChIKeyXOTVZWZKASAVPB-XQCCGRQFSA-N
MW500.59 g/mol
LogP3.01
Rot. Bonds4

About cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403457) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403457
Molecular FormulaC26H34F2N6O2
Molecular Weight500.59 g/mol
Exact Mass500.27
IUPAC Namecis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCc1cc(NC2NN([C@H]3CCCC[C@@H]3C#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C26H34F2N6O2/c1-16-14-18(6-7-19(16)25(36)33-12-9-26(27,28)10-13-33)31-23-22-21(8-11-30-24(22)35)34(32-23)20-5-3-2-4-17(20)15-29/h6-7,14,17,20-23,31-32H,2-5,8-13H2,1H3,(H,30,35)/t17-,20+,21?,22?,23?/m1/s1
InChIKeyXOTVZWZKASAVPB-XQCCGRQFSA-N
XLogP3.01
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

US9957264, Example 5-38
CID 146011759
US9957264, Example 5-114
CID 146011827
US9957264, Example 5-115
CID 146011828
US9957264, Example 5-138
CID 146011850
US9957264, Example 5-147
CID 146011857
US9957264, Example 5-151
CID 146011861
US9957264, Example 5-153
CID 146011863
US9957264, Example 5-154
CID 146011864
US9957264, Example 5-173
CID 146011875
US9957264, Example 5-175
CID 146011876
US9957264, Example 5-176
CID 146011877
US9957264, Example 5-258
CID 146011943

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403457) is cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is Cc1cc(NC2NN([C@H]3CCCC[C@@H]3C#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is XOTVZWZKASAVPB-XQCCGRQFSA-N. The full InChI is InChI=1S/C26H34F2N6O2/c1-16-14-18(6-7-19(16)25(36)33-12-9-26(27,28)10-13-33)31-23-22-21(8-11-30-24(22)35)34(32-23)20-5-3-2-4-17(20)15-29/h6-7,14,17,20-23,31-32H,2-5,8-13H2,1H3,(H,30,35)/t17-,20+,21?,22?,23?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 500.59 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).