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

C22H22F2N4O3 — CID 177295959

IUPAC3-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
SMILESCOc1cc(-c2cc3n(n2)CC[C@H]3NC(=O)c2cc(F)cc(C(C)(C)O)c2)c(F)cn1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,30)13-6-12(7-14(23)8-13)21(29)26-17-4-5-28-19(17)10-18(27-28)15-9-20(31-3)25-11-16(15)24/h6-11,17,30H,4-5H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyFAPDZBMKUGVELC-QGZVFWFLSA-N
MW428.44 g/mol
LogP3.33
Rot. Bonds5

About 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

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 (PubChem CID 177295959) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177295959
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name3-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
SMILESCOc1cc(-c2cc3n(n2)CC[C@H]3NC(=O)c2cc(F)cc(C(C)(C)O)c2)c(F)cn1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,30)13-6-12(7-14(23)8-13)21(29)26-17-4-5-28-19(17)10-18(27-28)15-9-20(31-3)25-11-16(15)24/h6-11,17,30H,4-5H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyFAPDZBMKUGVELC-QGZVFWFLSA-N
XLogP3.33
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc3n(n2)CC[C@H]3NC(=O)c2cc(F)cc(C(C)(C)O)c2)c(F)cn1.
What is the InChIKey of 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?
The InChIKey is FAPDZBMKUGVELC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-22(2,30)13-6-12(7-14(23)8-13)21(29)26-17-4-5-28-19(17)10-18(27-28)15-9-20(31-3)25-11-16(15)24/h6-11,17,30H,4-5H2,1-3H3,(H,26,29)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177295959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).