trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C18H17Cl2N5O2 — CID 135344705

IUPACtrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCOCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C18H17Cl2N5O2/c1-27-3-2-25-9-11(7-22-25)12-6-13(12)18(26)24-16-5-10-4-15(19)23-17(20)14(10)8-21-16/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,21,24,26)/t12-,13+/m0/s1
InChIKeyXTOVANNZBWANNY-QWHCGFSZSA-N
MW406.27 g/mol
LogP3.52
Rot. Bonds6

About trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 135344705) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID135344705
Molecular FormulaC18H17Cl2N5O2
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Nametrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCOCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C18H17Cl2N5O2/c1-27-3-2-25-9-11(7-22-25)12-6-13(12)18(26)24-16-5-10-4-15(19)23-17(20)14(10)8-21-16/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,21,24,26)/t12-,13+/m0/s1
InChIKeyXTOVANNZBWANNY-QWHCGFSZSA-N
XLogP3.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 135344705) is trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is COCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is XTOVANNZBWANNY-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-27-3-2-25-9-11(7-22-25)12-6-13(12)18(26)24-16-5-10-4-15(19)23-17(20)14(10)8-21-16/h4-5,7-9,12-13H,2-3,6H2,1H3,(H,21,24,26)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135344705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).