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

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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Related Compounds

3-chloro-5-fluoro-N-[(4R)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177296115
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
N-[(4R)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 177296047
N-[2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 177051539
2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
CID 177050566
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-cyano-N-[2-[2-(1,1-difluoroethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177051552
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
4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177050279
3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177050677
3-fluoro-N-[(4R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)benzamide
CID 177295959
2-ethoxy-N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
CID 177050654

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).