2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine

C26H26F2N4O5S — CID 67047843

About 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine

2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine (PubChem CID 67047843) has the molecular formula C26H26F2N4O5S and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine.

Molecular Properties

• Compound Name: 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine
• PubChem CID: 67047843
• Molecular Formula: C26H26F2N4O5S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine
• SMILES: CC(C)(C)N(c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1)S(=O)O
• InChI: InChI=1S/C26H26F2N4O5S/c1-26(2,3)32(38(34)35)14-4-6-15(7-5-14)37-16-8-11-20(29-12-16)30-25(33)31-23-17-13-36-24-19(28)10-9-18(27)22(24)21(17)23/h4-12,17,21,23H,13H2,1-3H3,(H,34,35)(H2,29,30,31,33)/t17-,21-,23-/m1/s1
• InChIKey: VBMZCBYSKQFQDM-ODOSVJCGSA-N
• XLogP: 5.19
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine?

The IUPAC name of 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine (CID 67047843) is 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine.

What is the SMILES notation for 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine?

The canonical SMILES for 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine is CC(C)(C)N(c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1)S(=O)O.

What is the InChIKey of 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine?

The InChIKey is VBMZCBYSKQFQDM-ODOSVJCGSA-N. The full InChI is InChI=1S/C26H26F2N4O5S/c1-26(2,3)32(38(34)35)14-4-6-15(7-5-14)37-16-8-11-20(29-12-16)30-25(33)31-23-17-13-36-24-19(28)10-9-18(27)22(24)21(17)23/h4-12,17,21,23H,13H2,1-3H3,(H,34,35)(H2,29,30,31,33)/t17-,21-,23-/m1/s1.

What are the key properties of 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine?

2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine has a molecular weight of 544.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine is sourced from PubChem (CID 67047843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).