N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

C27H29F2N7O3 — CID 155770140

IUPACN-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)F)nc5)nn4)CC3)cn2)CC1
InChIInChI=1S/C27H29F2N7O3/c1-18(37)35-10-12-36(13-11-35)23-6-3-19(14-31-23)15-32-26(38)27(8-9-27)22-5-7-24(34-33-22)39-17-20-2-4-21(25(28)29)30-16-20/h2-7,14,16,25H,8-13,15,17H2,1H3,(H,32,38)
InChIKeyRFAWXSLXUUNESK-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.80
Rot. Bonds9

About N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 155770140) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
PubChem CID155770140
Molecular FormulaC27H29F2N7O3
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC NameN-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)F)nc5)nn4)CC3)cn2)CC1
InChIInChI=1S/C27H29F2N7O3/c1-18(37)35-10-12-36(13-11-35)23-6-3-19(14-31-23)15-32-26(38)27(8-9-27)22-5-7-24(34-33-22)39-17-20-2-4-21(25(28)29)30-16-20/h2-7,14,16,25H,8-13,15,17H2,1H3,(H,32,38)
InChIKeyRFAWXSLXUUNESK-UHFFFAOYSA-N
XLogP2.80
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 155770140) is N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is CC(=O)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)F)nc5)nn4)CC3)cn2)CC1.
What is the InChIKey of N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is RFAWXSLXUUNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-18(37)35-10-12-36(13-11-35)23-6-3-19(14-31-23)15-32-26(38)27(8-9-27)22-5-7-24(34-33-22)39-17-20-2-4-21(25(28)29)30-16-20/h2-7,14,16,25H,8-13,15,17H2,1H3,(H,32,38).
What are the key properties of N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?
N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155770140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).