1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea

C23H19F2N3O5S — CID 6481661

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H19F2N3O5S/c1-34(30,31)14-5-2-12(3-6-14)33-13-4-9-18(26-10-13)27-23(29)28-21-15-11-32-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21H,11H2,1H3,(H2,26,27,28,29)/t15-,19-,21-/m1/s1
InChIKeyGVVSVZIFZHCRGC-QFIXIFRTSA-N
MW487.48 g/mol
LogP3.85
Rot. Bonds5

About 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea (PubChem CID 6481661) has the molecular formula C23H19F2N3O5S and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea
PubChem CID6481661
Molecular FormulaC23H19F2N3O5S
Molecular Weight487.48 g/mol
Exact Mass487.10
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H19F2N3O5S/c1-34(30,31)14-5-2-12(3-6-14)33-13-4-9-18(26-10-13)27-23(29)28-21-15-11-32-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21H,11H2,1H3,(H2,26,27,28,29)/t15-,19-,21-/m1/s1
InChIKeyGVVSVZIFZHCRGC-QFIXIFRTSA-N
XLogP3.85
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea?
The IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea (CID 6481661) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea?
The canonical SMILES for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea is CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1.
What is the InChIKey of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea?
The InChIKey is GVVSVZIFZHCRGC-QFIXIFRTSA-N. The full InChI is InChI=1S/C23H19F2N3O5S/c1-34(30,31)14-5-2-12(3-6-14)33-13-4-9-18(26-10-13)27-23(29)28-21-15-11-32-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21H,11H2,1H3,(H2,26,27,28,29)/t15-,19-,21-/m1/s1.
What are the key properties of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea has a molecular weight of 487.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridinyl]urea is sourced from PubChem (CID 6481661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).