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

C22H18FN5O — CID 177051002

IUPAC3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C5CC5)c4)cc32)c1
InChIInChI=1S/C22H18FN5O/c23-17-8-13(12-24)7-16(9-17)22(29)26-18-4-6-28-21(18)11-20(27-28)15-3-5-25-19(10-15)14-1-2-14/h3,5,7-11,14,18H,1-2,4,6H2,(H,26,29)/t18-/m0/s1
InChIKeyOKBWCTDJPLTAPP-SFHVURJKSA-N
MW387.42 g/mol
LogP3.71
Rot. Bonds4

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

3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide (PubChem CID 177051002) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide
PubChem CID177051002
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C5CC5)c4)cc32)c1
InChIInChI=1S/C22H18FN5O/c23-17-8-13(12-24)7-16(9-17)22(29)26-18-4-6-28-21(18)11-20(27-28)15-3-5-25-19(10-15)14-1-2-14/h3,5,7-11,14,18H,1-2,4,6H2,(H,26,29)/t18-/m0/s1
InChIKeyOKBWCTDJPLTAPP-SFHVURJKSA-N
XLogP3.71
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.71
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-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide?
The IUPAC name of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide (CID 177051002) is 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide?
The canonical SMILES for 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide is N#Cc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C5CC5)c4)cc32)c1.
What is the InChIKey of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide?
The InChIKey is OKBWCTDJPLTAPP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-17-8-13(12-24)7-16(9-17)22(29)26-18-4-6-28-21(18)11-20(27-28)15-3-5-25-19(10-15)14-1-2-14/h3,5,7-11,14,18H,1-2,4,6H2,(H,26,29)/t18-/m0/s1.
What are the key properties of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide?
3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide has a molecular weight of 387.42 g/mol, XLogP of 3.71, 4 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-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 177051002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).