4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide

C27H26FN3O — CID 162506976

IUPAC4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide
SMILESCc1nccc(C2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3CC3CCC32)n1
InChIInChI=1S/C27H26FN3O/c1-16-29-13-10-24(30-16)25-22-8-4-18(22)14-19-15-20(5-9-23(19)25)27(11-12-27)31-26(32)17-2-6-21(28)7-3-17/h2-3,5-7,9-10,13,15,18,22,25H,4,8,11-12,14H2,1H3,(H,31,32)
InChIKeyMWMKRZDPPJEWGB-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.06
Rot. Bonds4

About 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide

4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide (PubChem CID 162506976) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide
PubChem CID162506976
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide
SMILESCc1nccc(C2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3CC3CCC32)n1
InChIInChI=1S/C27H26FN3O/c1-16-29-13-10-24(30-16)25-22-8-4-18(22)14-19-15-20(5-9-23(19)25)27(11-12-27)31-26(32)17-2-6-21(28)7-3-17/h2-3,5-7,9-10,13,15,18,22,25H,4,8,11-12,14H2,1H3,(H,31,32)
InChIKeyMWMKRZDPPJEWGB-UHFFFAOYSA-N
XLogP5.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide (CID 162506976) is 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide is Cc1nccc(C2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3CC3CCC32)n1.
What is the InChIKey of 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide?
The InChIKey is MWMKRZDPPJEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-16-29-13-10-24(30-16)25-22-8-4-18(22)14-19-15-20(5-9-23(19)25)27(11-12-27)31-26(32)17-2-6-21(28)7-3-17/h2-3,5-7,9-10,13,15,18,22,25H,4,8,11-12,14H2,1H3,(H,31,32).
What are the key properties of 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide?
4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide has a molecular weight of 427.52 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[8-(2-methylpyrimidin-4-yl)-1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl]cyclopropyl]benzamide is sourced from PubChem (CID 162506976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).