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-pyridinyl]urea

C24H18F2N6O3 — CID 6481668

IUPAC1-[(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-pyridinyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-n3cncn3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C24H18F2N6O3/c25-17-6-7-18(26)23-21(17)20-16(10-34-23)22(20)31-24(33)30-19-8-5-15(9-28-19)35-14-3-1-13(2-4-14)32-12-27-11-29-32/h1-9,11-12,16,20,22H,10H2,(H2,28,30,31,33)/t16-,20-,22-/m1/s1
InChIKeySZNGTXICNFZNPI-BSLALVQMSA-N
MW476.44 g/mol
LogP4.03
Rot. Bonds5

About 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-pyridinyl]urea

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-pyridinyl]urea (PubChem CID 6481668) has the molecular formula C24H18F2N6O3 and a molecular weight of 476.44 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-(1,2,4-triazol-1-yl)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-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]urea
PubChem CID6481668
Molecular FormulaC24H18F2N6O3
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name1-[(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-pyridinyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-n3cncn3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C24H18F2N6O3/c25-17-6-7-18(26)23-21(17)20-16(10-34-23)22(20)31-24(33)30-19-8-5-15(9-28-19)35-14-3-1-13(2-4-14)32-12-27-11-29-32/h1-9,11-12,16,20,22H,10H2,(H2,28,30,31,33)/t16-,20-,22-/m1/s1
InChIKeySZNGTXICNFZNPI-BSLALVQMSA-N
XLogP4.03
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-pyridinyl]urea with MolForge

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Related Compounds

N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 155597155
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]-2-pyridyl]urea
CID 6481659
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-phenoxy-2-pyridyl)urea
CID 6481669
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
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-fluoro-2-pyridinyl)urea
CID 9858924
N-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-N'-[5-(3-fluorophenoxy)-2-pyridinyl]urea
CID 9867190
1-[5-(4-Cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
CID 10003021
1-[5-(3-Cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
CID 10003985
1-[5-(3-Cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
CID 10252346
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea
CID 10294931
1-(4,7-Difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea
CID 10365190

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-(1,2,4-triazol-1-yl)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-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]urea (CID 6481668) is 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-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-(1,2,4-triazol-1-yl)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-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]urea is O=C(Nc1ccc(Oc2ccc(-n3cncn3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 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-pyridinyl]urea?
The InChIKey is SZNGTXICNFZNPI-BSLALVQMSA-N. The full InChI is InChI=1S/C24H18F2N6O3/c25-17-6-7-18(26)23-21(17)20-16(10-34-23)22(20)31-24(33)30-19-8-5-15(9-28-19)35-14-3-1-13(2-4-14)32-12-27-11-29-32/h1-9,11-12,16,20,22H,10H2,(H2,28,30,31,33)/t16-,20-,22-/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-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]urea?
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-pyridinyl]urea has a molecular weight of 476.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]urea is sourced from PubChem (CID 6481668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).