N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide

C24H21FN4O — CID 162506984

IUPACN-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide
SMILESCc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3C[C@@H]32)n1
InChIInChI=1S/C24H21FN4O/c1-14-26-11-8-22(27-14)29-20-7-4-16(12-18(20)19-13-21(19)29)24(9-10-24)28-23(30)15-2-5-17(25)6-3-15/h2-8,11-12,19,21H,9-10,13H2,1H3,(H,28,30)/t19-,21-/m0/s1
InChIKeyLFUQDGXYCFAOST-FPOVZHCZSA-N
MW400.46 g/mol
LogP4.35
Rot. Bonds4

About N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide

N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide (PubChem CID 162506984) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide
PubChem CID162506984
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC NameN-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide
SMILESCc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3C[C@@H]32)n1
InChIInChI=1S/C24H21FN4O/c1-14-26-11-8-22(27-14)29-20-7-4-16(12-18(20)19-13-21(19)29)24(9-10-24)28-23(30)15-2-5-17(25)6-3-15/h2-8,11-12,19,21H,9-10,13H2,1H3,(H,28,30)/t19-,21-/m0/s1
InChIKeyLFUQDGXYCFAOST-FPOVZHCZSA-N
XLogP4.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide (CID 162506984) is N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide is Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3C[C@@H]32)n1.
What is the InChIKey of N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide?
The InChIKey is LFUQDGXYCFAOST-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-14-26-11-8-22(27-14)29-20-7-4-16(12-18(20)19-13-21(19)29)24(9-10-24)28-23(30)15-2-5-17(25)6-3-15/h2-8,11-12,19,21H,9-10,13H2,1H3,(H,28,30)/t19-,21-/m0/s1.
What are the key properties of N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide?
N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide has a molecular weight of 400.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide is sourced from PubChem (CID 162506984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).