4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide

C23H18F2N4O4 — CID 6481663

IUPAC4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H18F2N4O4/c24-15-6-7-16(25)21-19(15)18-14(10-32-21)20(18)29-23(31)28-17-8-5-13(9-27-17)33-12-3-1-11(2-4-12)22(26)30/h1-9,14,18,20H,10H2,(H2,26,30)(H2,27,28,29,31)/t14-,18-,20-/m1/s1
InChIKeyPNEVALZWSBEIIE-LXGCGDOSSA-N
MW452.42 g/mol
LogP3.55
Rot. Bonds5

About 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide

4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide (PubChem CID 6481663) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide
PubChem CID6481663
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C23H18F2N4O4/c24-15-6-7-16(25)21-19(15)18-14(10-32-21)20(18)29-23(31)28-17-8-5-13(9-27-17)33-12-3-1-11(2-4-12)22(26)30/h1-9,14,18,20H,10H2,(H2,26,30)(H2,27,28,29,31)/t14-,18-,20-/m1/s1
InChIKeyPNEVALZWSBEIIE-LXGCGDOSSA-N
XLogP3.55
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide?
The IUPAC name of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide (CID 6481663) is 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide.
What is the SMILES notation for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide?
The canonical SMILES for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide is NC(=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 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide?
The InChIKey is PNEVALZWSBEIIE-LXGCGDOSSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c24-15-6-7-16(25)21-19(15)18-14(10-32-21)20(18)29-23(31)28-17-8-5-13(9-27-17)33-12-3-1-11(2-4-12)22(26)30/h1-9,14,18,20H,10H2,(H2,26,30)(H2,27,28,29,31)/t14-,18-,20-/m1/s1.
What are the key properties of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide?
4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide has a molecular weight of 452.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]benzamide is sourced from PubChem (CID 6481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).