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

C22H18F2N4O3 — CID 6481660

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)-2-pyridinyl]urea
SMILESNc1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C22H18F2N4O3/c23-15-6-7-16(24)21-19(15)18-14(10-30-21)20(18)28-22(29)27-17-8-5-13(9-26-17)31-12-3-1-11(25)2-4-12/h1-9,14,18,20H,10,25H2,(H2,26,27,28,29)/t14-,18-,20-/m1/s1
InChIKeyPFADTYFSNRIQSI-LXGCGDOSSA-N
MW424.41 g/mol
LogP4.03
Rot. Bonds4

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

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)-2-pyridinyl]urea (PubChem CID 6481660) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 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-aminophenoxy)-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-aminophenoxy)-2-pyridinyl]urea
PubChem CID6481660
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)-2-pyridinyl]urea
SMILESNc1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C22H18F2N4O3/c23-15-6-7-16(24)21-19(15)18-14(10-30-21)20(18)28-22(29)27-17-8-5-13(9-26-17)31-12-3-1-11(25)2-4-12/h1-9,14,18,20H,10,25H2,(H2,26,27,28,29)/t14-,18-,20-/m1/s1
InChIKeyPFADTYFSNRIQSI-LXGCGDOSSA-N
XLogP4.03
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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-aminophenoxy)-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-aminophenoxy)-2-pyridinyl]urea (CID 6481660) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)-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-aminophenoxy)-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-aminophenoxy)-2-pyridinyl]urea is 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-aminophenoxy)-2-pyridinyl]urea?
The InChIKey is PFADTYFSNRIQSI-LXGCGDOSSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-15-6-7-16(24)21-19(15)18-14(10-30-21)20(18)28-22(29)27-17-8-5-13(9-26-17)31-12-3-1-11(25)2-4-12/h1-9,14,18,20H,10,25H2,(H2,26,27,28,29)/t14-,18-,20-/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-aminophenoxy)-2-pyridinyl]urea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)-2-pyridinyl]urea has a molecular weight of 424.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-aminophenoxy)-2-pyridinyl]urea is sourced from PubChem (CID 6481660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).