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

C20H16F4N4O2 — CID 177050827

IUPAC3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCOc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C20H16F4N4O2/c1-30-14-7-12(6-13(21)9-14)19(29)26-15-3-5-28-17(15)10-16(27-28)11-2-4-25-18(8-11)20(22,23)24/h2,4,6-10,15H,3,5H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyDGPUKFHTJDINCZ-HNNXBMFYSA-N
MW420.37 g/mol
LogP3.99
Rot. Bonds4

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

3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050827) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050827
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCOc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C20H16F4N4O2/c1-30-14-7-12(6-13(21)9-14)19(29)26-15-3-5-28-17(15)10-16(27-28)11-2-4-25-18(8-11)20(22,23)24/h2,4,6-10,15H,3,5H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyDGPUKFHTJDINCZ-HNNXBMFYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177050827) is 3-fluoro-5-methoxy-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-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is COc1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is DGPUKFHTJDINCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-30-14-7-12(6-13(21)9-14)19(29)26-15-3-5-28-17(15)10-16(27-28)11-2-4-25-18(8-11)20(22,23)24/h2,4,6-10,15H,3,5H2,1H3,(H,26,29)/t15-/m0/s1.
What are the key properties of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 420.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).