N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

C30H32F2N6O3 — CID 155770139

IUPACN-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1C[C@@H]2CN(c3ccc(CNC(=O)C4(c5ccc(OCc6ccc(C(F)F)nc6)nn5)CC4)cc3)C[C@@H]2C1
InChIInChI=1S/C30H32F2N6O3/c1-19(39)37-14-22-16-38(17-23(22)15-37)24-5-2-20(3-6-24)12-34-29(40)30(10-11-30)26-8-9-27(36-35-26)41-18-21-4-7-25(28(31)32)33-13-21/h2-9,13,22-23,28H,10-12,14-18H2,1H3,(H,34,40)/t22-,23+
InChIKeyRKAXKOHFVRVYRC-ZRZAMGCNSA-N
MW562.62 g/mol
LogP3.65
Rot. Bonds9

About N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 155770139) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
PubChem CID155770139
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC NameN-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1C[C@@H]2CN(c3ccc(CNC(=O)C4(c5ccc(OCc6ccc(C(F)F)nc6)nn5)CC4)cc3)C[C@@H]2C1
InChIInChI=1S/C30H32F2N6O3/c1-19(39)37-14-22-16-38(17-23(22)15-37)24-5-2-20(3-6-24)12-34-29(40)30(10-11-30)26-8-9-27(36-35-26)41-18-21-4-7-25(28(31)32)33-13-21/h2-9,13,22-23,28H,10-12,14-18H2,1H3,(H,34,40)/t22-,23+
InChIKeyRKAXKOHFVRVYRC-ZRZAMGCNSA-N
XLogP3.65
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 155770139) is N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is CC(=O)N1C[C@@H]2CN(c3ccc(CNC(=O)C4(c5ccc(OCc6ccc(C(F)F)nc6)nn5)CC4)cc3)C[C@@H]2C1.
What is the InChIKey of N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is RKAXKOHFVRVYRC-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-19(39)37-14-22-16-38(17-23(22)15-37)24-5-2-20(3-6-24)12-34-29(40)30(10-11-30)26-8-9-27(36-35-26)41-18-21-4-7-25(28(31)32)33-13-21/h2-9,13,22-23,28H,10-12,14-18H2,1H3,(H,34,40)/t22-,23+.
What are the key properties of N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155770139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).