N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C22H19F2N5O3 — CID 170677691

IUPACN-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(OC)ccc3o2)c2cc(NC(=O)C3CC3)nc(C(F)F)c12
InChIInChI=1S/C22H19F2N5O3/c1-25-20-17-12(8-16(28-18(17)19(23)24)29-21(30)10-3-4-10)13(9-26-20)22-27-14-7-11(31-2)5-6-15(14)32-22/h5-10,19H,3-4H2,1-2H3,(H,25,26)(H,28,29,30)
InChIKeyRMDBNMRBBOEOJZ-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.77
Rot. Bonds6

About N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170677691) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID170677691
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC NameN-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(OC)ccc3o2)c2cc(NC(=O)C3CC3)nc(C(F)F)c12
InChIInChI=1S/C22H19F2N5O3/c1-25-20-17-12(8-16(28-18(17)19(23)24)29-21(30)10-3-4-10)13(9-26-20)22-27-14-7-11(31-2)5-6-15(14)32-22/h5-10,19H,3-4H2,1-2H3,(H,25,26)(H,28,29,30)
InChIKeyRMDBNMRBBOEOJZ-UHFFFAOYSA-N
XLogP4.77
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170677691) is N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(-c2nc3cc(OC)ccc3o2)c2cc(NC(=O)C3CC3)nc(C(F)F)c12.
What is the InChIKey of N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is RMDBNMRBBOEOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-25-20-17-12(8-16(28-18(17)19(23)24)29-21(30)10-3-4-10)13(9-26-20)22-27-14-7-11(31-2)5-6-15(14)32-22/h5-10,19H,3-4H2,1-2H3,(H,25,26)(H,28,29,30).
What are the key properties of N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 439.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)-5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170677691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).