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

C23H20F2N4O5S — CID 6481659

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H20F2N4O5S/c1-35(31,32)29-12-2-4-13(5-3-12)34-14-6-9-18(26-10-14)27-23(30)28-21-15-11-33-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21,29H,11H2,1H3,(H2,26,27,28,30)/t15-,19-,21-/m1/s1
InChIKeyGWYNIMFXFXQTPO-QFIXIFRTSA-N
MW502.50 g/mol
LogP3.82
Rot. Bonds6

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

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]urea (PubChem CID 6481659) has the molecular formula C23H20F2N4O5S and a molecular weight of 502.50 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-(methanesulfonamido)phenoxy]-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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea
PubChem CID6481659
Molecular FormulaC23H20F2N4O5S
Molecular Weight502.50 g/mol
Exact Mass502.11
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H20F2N4O5S/c1-35(31,32)29-12-2-4-13(5-3-12)34-14-6-9-18(26-10-14)27-23(30)28-21-15-11-33-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21,29H,11H2,1H3,(H2,26,27,28,30)/t15-,19-,21-/m1/s1
InChIKeyGWYNIMFXFXQTPO-QFIXIFRTSA-N
XLogP3.82
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 46912339
1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea
CID 118715063
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridyl]urea
CID 6481657
4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridyl]oxy]-N-methyl-benzamide
CID 6481658
N-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-N'-[5-(4-aminophenoxy)-2-pyridinyl]urea
CID 6481660
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)-2-pyridyl]urea
CID 6481661
5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridyl]oxy]-N-methyl-pyridine-2-carboxamide
CID 6481662
4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridyl]oxy]benzamide
CID 6481663
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridyl]urea
CID 6481668
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridyl)urea
CID 6481669
4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridyl]oxy]-N-cyclopropyl-benzamide
CID 6481666
N-[4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridyl]oxy]phenyl]acetamide
CID 6481667

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-(methanesulfonamido)phenoxy]-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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea (CID 6481659) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-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-(methanesulfonamido)phenoxy]-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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea is CS(=O)(=O)Nc1ccc(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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea?
The InChIKey is GWYNIMFXFXQTPO-QFIXIFRTSA-N. The full InChI is InChI=1S/C23H20F2N4O5S/c1-35(31,32)29-12-2-4-13(5-3-12)34-14-6-9-18(26-10-14)27-23(30)28-21-15-11-33-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21,29H,11H2,1H3,(H2,26,27,28,30)/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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]urea has a molecular weight of 502.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 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-(methanesulfonamido)phenoxy]-2-pyridinyl]urea is sourced from PubChem (CID 6481659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).