N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C21H17F2N5O — CID 170677537

IUPACN-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(C#Cc2ccc(C(F)F)cn2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C21H17F2N5O/c1-24-20-17-11-26-18(28-21(29)12-2-3-12)8-16(17)13(9-27-20)4-6-15-7-5-14(10-25-15)19(22)23/h5,7-12,19H,2-3H2,1H3,(H,24,27)(H,26,28,29)
InChIKeyZIINELVMTDPAKW-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.75
Rot. Bonds4

About N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170677537) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID170677537
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(C#Cc2ccc(C(F)F)cn2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C21H17F2N5O/c1-24-20-17-11-26-18(28-21(29)12-2-3-12)8-16(17)13(9-27-20)4-6-15-7-5-14(10-25-15)19(22)23/h5,7-12,19H,2-3H2,1H3,(H,24,27)(H,26,28,29)
InChIKeyZIINELVMTDPAKW-UHFFFAOYSA-N
XLogP3.75
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170677537) is N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(C(F)F)cn2)c2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is ZIINELVMTDPAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-24-20-17-11-26-18(28-21(29)12-2-3-12)8-16(17)13(9-27-20)4-6-15-7-5-14(10-25-15)19(22)23/h5,7-12,19H,2-3H2,1H3,(H,24,27)(H,26,28,29).
What are the key properties of N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-(difluoromethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170677537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).