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

C22H18F3N5O — CID 177050398

IUPAC3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCCc1cc(C#N)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H18F3N5O/c1-2-13-7-14(12-26)9-16(8-13)21(31)28-17-4-6-30-19(17)11-18(29-30)15-3-5-27-20(10-15)22(23,24)25/h3,5,7-11,17H,2,4,6H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyDYMDPTSWGMLYBZ-KRWDZBQOSA-N
MW425.41 g/mol
LogP4.27
Rot. Bonds4

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

3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050398) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050398
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCCc1cc(C#N)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H18F3N5O/c1-2-13-7-14(12-26)9-16(8-13)21(31)28-17-4-6-30-19(17)11-18(29-30)15-3-5-27-20(10-15)22(23,24)25/h3,5,7-11,17H,2,4,6H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyDYMDPTSWGMLYBZ-KRWDZBQOSA-N
XLogP4.27
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177050398) is 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is CCc1cc(C#N)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is DYMDPTSWGMLYBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-2-13-7-14(12-26)9-16(8-13)21(31)28-17-4-6-30-19(17)11-18(29-30)15-3-5-27-20(10-15)22(23,24)25/h3,5,7-11,17H,2,4,6H2,1H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 425.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-ethyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).