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

C21H17F2N5O — CID 177051552

IUPAC3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCC(F)(F)c1cc(-c2cc3n(n2)CCC3NC(=O)c2cccc(C#N)c2)ccn1
InChIInChI=1S/C21H17F2N5O/c1-21(22,23)19-10-14(5-7-25-19)17-11-18-16(6-8-28(18)27-17)26-20(29)15-4-2-3-13(9-15)12-24/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,29)
InChIKeyQZRGPCSZKSQMGP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.80
Rot. Bonds4

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

3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177051552) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177051552
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCC(F)(F)c1cc(-c2cc3n(n2)CCC3NC(=O)c2cccc(C#N)c2)ccn1
InChIInChI=1S/C21H17F2N5O/c1-21(22,23)19-10-14(5-7-25-19)17-11-18-16(6-8-28(18)27-17)26-20(29)15-4-2-3-13(9-15)12-24/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,29)
InChIKeyQZRGPCSZKSQMGP-UHFFFAOYSA-N
XLogP3.80
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
CID 177051690
3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051267
3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051330
5-cyano-2-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177050524
3-cyano-4-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
CID 177050632
3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-methylbenzamide
CID 177051419
3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177296222
2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
CID 177050566
N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 177051751
3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177050054
2,6-dimethyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177051168
3-cyano-N-[(4R)-2-(2-methoxy-5-methyl-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177295994

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177051552) is 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is CC(F)(F)c1cc(-c2cc3n(n2)CCC3NC(=O)c2cccc(C#N)c2)ccn1.
What is the InChIKey of 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is QZRGPCSZKSQMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-21(22,23)19-10-14(5-7-25-19)17-11-18-16(6-8-28(18)27-17)26-20(29)15-4-2-3-13(9-15)12-24/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,29).
What are the key properties of 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177051552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).