5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile

C27H36FN3O — CID 146960917

IUPAC5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)Cn5ncc(C#N)c5F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H36FN3O/c1-14-4-6-18-16(10-14)5-7-20-19(18)8-9-27(3)24(20)22-15(2)23(22)25(27)21(32)13-31-26(28)17(11-29)12-30-31/h12,14-16,18-20,22-25H,4-10,13H2,1-3H3/t14-,15-,16+,18-,19+,20?,22+,23-,24?,25-,27-/m0/s1
InChIKeyAKOHGHZRIQXJOJ-APIDCCJVSA-N
MW437.60 g/mol
LogP5.47
Rot. Bonds3

About 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile

5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile (PubChem CID 146960917) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
PubChem CID146960917
Molecular FormulaC27H36FN3O
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)Cn5ncc(C#N)c5F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H36FN3O/c1-14-4-6-18-16(10-14)5-7-20-19(18)8-9-27(3)24(20)22-15(2)23(22)25(27)21(32)13-31-26(28)17(11-29)12-30-31/h12,14-16,18-20,22-25H,4-10,13H2,1-3H3/t14-,15-,16+,18-,19+,20?,22+,23-,24?,25-,27-/m0/s1
InChIKeyAKOHGHZRIQXJOJ-APIDCCJVSA-N
XLogP5.47
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile (CID 146960917) is 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile is C[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)Cn5ncc(C#N)c5F)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile?
The InChIKey is AKOHGHZRIQXJOJ-APIDCCJVSA-N. The full InChI is InChI=1S/C27H36FN3O/c1-14-4-6-18-16(10-14)5-7-20-19(18)8-9-27(3)24(20)22-15(2)23(22)25(27)21(32)13-31-26(28)17(11-29)12-30-31/h12,14-16,18-20,22-25H,4-10,13H2,1-3H3/t14-,15-,16+,18-,19+,20?,22+,23-,24?,25-,27-/m0/s1.
What are the key properties of 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile?
5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile has a molecular weight of 437.60 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 146960917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).