3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide

C21H16F3N5O — CID 177050116

IUPAC3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCc1cnc(C(F)(F)F)cc1-c1cc2n(n1)CC[C@@H]2NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H16F3N5O/c1-12-11-26-19(21(22,23)24)8-15(12)17-9-18-16(5-6-29(18)28-17)27-20(30)14-4-2-3-13(7-14)10-25/h2-4,7-9,11,16H,5-6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyOXIOBXOMOBDGOI-INIZCTEOSA-N
MW411.39 g/mol
LogP4.02
Rot. Bonds3

About 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide

3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050116) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050116
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCc1cnc(C(F)(F)F)cc1-c1cc2n(n1)CC[C@@H]2NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H16F3N5O/c1-12-11-26-19(21(22,23)24)8-15(12)17-9-18-16(5-6-29(18)28-17)27-20(30)14-4-2-3-13(7-14)10-25/h2-4,7-9,11,16H,5-6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyOXIOBXOMOBDGOI-INIZCTEOSA-N
XLogP4.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177050116) is 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is Cc1cnc(C(F)(F)F)cc1-c1cc2n(n1)CC[C@@H]2NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is OXIOBXOMOBDGOI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-12-11-26-19(21(22,23)24)8-15(12)17-9-18-16(5-6-29(18)28-17)27-20(30)14-4-2-3-13(7-14)10-25/h2-4,7-9,11,16H,5-6H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 411.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4S)-2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).