(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

C22H21FN4O2 — CID 128993816

IUPAC(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCCc1c(NC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)n[nH]c1-c1ccncc1
InChIInChI=1S/C22H21FN4O2/c1-2-15-19(13-5-8-24-9-6-13)26-27-20(15)25-21(28)17-12-22(17)7-10-29-18-4-3-14(23)11-16(18)22/h3-6,8-9,11,17H,2,7,10,12H2,1H3,(H2,25,26,27,28)/t17-,22-/m1/s1
InChIKeyJBFKAUKFINCPCD-VGOFRKELSA-N
MW392.43 g/mol
LogP3.85
Rot. Bonds4

About (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 128993816) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID128993816
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCCc1c(NC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)n[nH]c1-c1ccncc1
InChIInChI=1S/C22H21FN4O2/c1-2-15-19(13-5-8-24-9-6-13)26-27-20(15)25-21(28)17-12-22(17)7-10-29-18-4-3-14(23)11-16(18)22/h3-6,8-9,11,17H,2,7,10,12H2,1H3,(H2,25,26,27,28)/t17-,22-/m1/s1
InChIKeyJBFKAUKFINCPCD-VGOFRKELSA-N
XLogP3.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (CID 128993816) is (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is CCc1c(NC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)n[nH]c1-c1ccncc1.
What is the InChIKey of (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is JBFKAUKFINCPCD-VGOFRKELSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-2-15-19(13-5-8-24-9-6-13)26-27-20(15)25-21(28)17-12-22(17)7-10-29-18-4-3-14(23)11-16(18)22/h3-6,8-9,11,17H,2,7,10,12H2,1H3,(H2,25,26,27,28)/t17-,22-/m1/s1.
What are the key properties of (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)-6-fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 128993816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).