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

C20H16FN5O2 — CID 177050054

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C20H16FN5O2/c1-28-19-9-12(4-6-23-19)17-10-18-16(5-7-26(18)25-17)24-20(27)13-2-3-15(21)14(8-13)11-22/h2-4,6,8-10,16H,5,7H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyGEKSYPHDNCSPCZ-INIZCTEOSA-N
MW377.38 g/mol
LogP2.84
Rot. Bonds4

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

3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050054) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050054
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C20H16FN5O2/c1-28-19-9-12(4-6-23-19)17-10-18-16(5-7-26(18)25-17)24-20(27)13-2-3-15(21)14(8-13)11-22/h2-4,6,8-10,16H,5,7H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyGEKSYPHDNCSPCZ-INIZCTEOSA-N
XLogP2.84
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 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) is 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is COc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2ccc(F)c(C#N)c2)ccn1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is GEKSYPHDNCSPCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-28-19-9-12(4-6-23-19)17-10-18-16(5-7-26(18)25-17)24-20(27)13-2-3-15(21)14(8-13)11-22/h2-4,6,8-10,16H,5,7H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 377.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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