1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea

C20H17FN4O3 — CID 71079804

IUPAC1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c2c1OCC1[C@@H](NC(=O)Nc3ccc(C#N)cn3)[C@@H]21
InChIInChI=1S/C20H17FN4O3/c1-2-14(26)11-4-5-13(21)17-16-12(9-28-19(11)17)18(16)25-20(27)24-15-6-3-10(7-22)8-23-15/h3-6,8,12,16,18H,2,9H2,1H3,(H2,23,24,25,27)/t12?,16-,18-/m1/s1
InChIKeyOQDRKDVRMWFCIS-QMWRDMRBSA-N
MW380.38 g/mol
LogP2.98
Rot. Bonds4

About 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea

1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 71079804) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID71079804
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c2c1OCC1[C@@H](NC(=O)Nc3ccc(C#N)cn3)[C@@H]21
InChIInChI=1S/C20H17FN4O3/c1-2-14(26)11-4-5-13(21)17-16-12(9-28-19(11)17)18(16)25-20(27)24-15-6-3-10(7-22)8-23-15/h3-6,8,12,16,18H,2,9H2,1H3,(H2,23,24,25,27)/t12?,16-,18-/m1/s1
InChIKeyOQDRKDVRMWFCIS-QMWRDMRBSA-N
XLogP2.98
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
CID 22482817
1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-methyl-3-propanoylphenyl)cyclopropyl]urea
CID 59074974
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-cyano-3-fluorophenoxy)-2-pyridinyl]urea
CID 69061917
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea
CID 69056657
5-[[6-[[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-methylpyridine-2-carboxamide
CID 67047980
1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea
CID 69267901
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea
CID 69056223
1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea
CID 69057236
1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea
CID 143075354
(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
CID 67048030
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea (CID 71079804) is 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea is CCC(=O)c1ccc(F)c2c1OCC1[C@@H](NC(=O)Nc3ccc(C#N)cn3)[C@@H]21.
What is the InChIKey of 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is OQDRKDVRMWFCIS-QMWRDMRBSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-2-14(26)11-4-5-13(21)17-16-12(9-28-19(11)17)18(16)25-20(27)24-15-6-3-10(7-22)8-23-15/h3-6,8,12,16,18H,2,9H2,1H3,(H2,23,24,25,27)/t12?,16-,18-/m1/s1.
What are the key properties of 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 380.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 71079804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).