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

C26H39FN6O — CID 146011876

IUPAC2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCC(C)NC(C)(C)c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H39FN6O/c1-17(2)31-25(3,4)18-8-10-19(11-9-18)30-23-22-20(12-16-29-24(22)34)33(32-23)26(14-15-28)13-6-5-7-21(26)27/h8-11,17,20-23,30-32H,5-7,12-14,16H2,1-4H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyMFKRLNAGLSXAJD-BJHFARJSSA-N
MW470.64 g/mol
LogP3.55
Rot. Bonds7

About 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 146011876) has the molecular formula C26H39FN6O and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
PubChem CID146011876
Molecular FormulaC26H39FN6O
Molecular Weight470.64 g/mol
Exact Mass470.32
IUPAC Name2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCC(C)NC(C)(C)c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H39FN6O/c1-17(2)31-25(3,4)18-8-10-19(11-9-18)30-23-22-20(12-16-29-24(22)34)33(32-23)26(14-15-28)13-6-5-7-21(26)27/h8-11,17,20-23,30-32H,5-7,12-14,16H2,1-4H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyMFKRLNAGLSXAJD-BJHFARJSSA-N
XLogP3.55
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 146011876) is 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is CC(C)NC(C)(C)c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1.
What is the InChIKey of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is MFKRLNAGLSXAJD-BJHFARJSSA-N. The full InChI is InChI=1S/C26H39FN6O/c1-17(2)31-25(3,4)18-8-10-19(11-9-18)30-23-22-20(12-16-29-24(22)34)33(32-23)26(14-15-28)13-6-5-7-21(26)27/h8-11,17,20-23,30-32H,5-7,12-14,16H2,1-4H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-fluoro-1-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-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-[2-(propan-2-ylamino)propan-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 470.64 g/mol, XLogP of 3.55, 7 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-[2-(propan-2-ylamino)propan-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 146011876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).