trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide

C27H24ClN5O2 — CID 165134020

IUPACtrans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2ccc(Cn3ccccc3=O)cc2)cnn1)[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H24ClN5O2/c28-21-5-3-4-20(12-21)23-14-24(23)27(35)31-25-13-22(16-30-32-25)29-15-18-7-9-19(10-8-18)17-33-11-2-1-6-26(33)34/h1-13,16,23-24H,14-15,17H2,(H2,29,31,32,35)/t23-,24+/m0/s1
InChIKeyZFAKTFFQAMCUKY-BJKOFHAPSA-N
MW485.98 g/mol
LogP4.69
Rot. Bonds8

About trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 165134020) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
PubChem CID165134020
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Nametrans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2ccc(Cn3ccccc3=O)cc2)cnn1)[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H24ClN5O2/c28-21-5-3-4-20(12-21)23-14-24(23)27(35)31-25-13-22(16-30-32-25)29-15-18-7-9-19(10-8-18)17-33-11-2-1-6-26(33)34/h1-13,16,23-24H,14-15,17H2,(H2,29,31,32,35)/t23-,24+/m0/s1
InChIKeyZFAKTFFQAMCUKY-BJKOFHAPSA-N
XLogP4.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 165134020) is trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2ccc(Cn3ccccc3=O)cc2)cnn1)[C@@H]1C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is ZFAKTFFQAMCUKY-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-21-5-3-4-20(12-21)23-14-24(23)27(35)31-25-13-22(16-30-32-25)29-15-18-7-9-19(10-8-18)17-33-11-2-1-6-26(33)34/h1-13,16,23-24H,14-15,17H2,(H2,29,31,32,35)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-chlorophenyl)-N-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165134020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).