2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile

C27H35F3N6O2 — CID 146011863

IUPAC2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C27H35F3N6O2/c1-17-16-18(5-6-19(17)25(38)35-14-10-27(29,30)11-15-35)33-23-22-20(7-13-32-24(22)37)36(34-23)26(9-12-31)8-3-2-4-21(26)28/h5-6,16,20-23,33-34H,2-4,7-11,13-15H2,1H3,(H,32,37)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyGONGLRHTRACIJD-BJHFARJSSA-N
MW532.61 g/mol
LogP3.49
Rot. Bonds5

About 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile

2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile (PubChem CID 146011863) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile
PubChem CID146011863
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Name2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C27H35F3N6O2/c1-17-16-18(5-6-19(17)25(38)35-14-10-27(29,30)11-15-35)33-23-22-20(7-13-32-24(22)37)36(34-23)26(9-12-31)8-3-2-4-21(26)28/h5-6,16,20-23,33-34H,2-4,7-11,13-15H2,1H3,(H,32,37)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyGONGLRHTRACIJD-BJHFARJSSA-N
XLogP3.49
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile 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 5-154
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
US9957264, Example 5-259
CID 146011944

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile (CID 146011863) is 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile is Cc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile?
The InChIKey is GONGLRHTRACIJD-BJHFARJSSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-17-16-18(5-6-19(17)25(38)35-14-10-27(29,30)11-15-35)33-23-22-20(7-13-32-24(22)37)36(34-23)26(9-12-31)8-3-2-4-21(26)28/h5-6,16,20-23,33-34H,2-4,7-11,13-15H2,1H3,(H,32,37)/t20?,21-,22?,23?,26-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile?
2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile has a molecular weight of 532.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-[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]-2-fluorocyclohexyl]acetonitrile is sourced from PubChem (CID 146011863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).