Question 1

What is the IUPAC name of azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?

Accepted Answer

The IUPAC name of azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 157417550) is azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Question 2

What is the SMILES notation for azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?

Accepted Answer

The canonical SMILES for azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CCC2CO)cn1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)cn1.OCC1CCN1.

Question 3

What is the InChIKey of azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?

Accepted Answer

The InChIKey is BPALAQADASCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4.C22H18ClN5O4.C4H9NO/c1-31-13-19(12-30-31)18-8-17-9-22(25(36)29-10-16-2-4-20(27)5-3-16)26(37)33(24(17)28-11-18)14-23(35)32-7-6-21(32)15-34;1-27-11-16(10-26-27)15-6-14-7-18(21(31)25-8-13-2-4-17(23)5-3-13)22(32)28(12-19(29)30)20(14)24-9-15;6-3-4-1-2-5-4/h2-5,8-9,11-13,21,34H,6-7,10,14-15H2,1H3,(H,29,36);2-7,9-11H,8,12H2,1H3,(H,25,31)(H,29,30);4-6H,1-3H2.

Question 4

What are the key properties of azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?

Accepted Answer

azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 1059.97 g/mol, XLogP of 3.78, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 157417550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID	157417550
Molecular Formula	C52H52Cl2N12O9
Molecular Weight	1059.97 g/mol
Exact Mass	1058.34
IUPAC Name	azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CCC2CO)cn1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)cn1.OCC1CCN1
InChI	InChI=1S/C26H25ClN6O4.C22H18ClN5O4.C4H9NO/c1-31-13-19(12-30-31)18-8-17-9-22(25(36)29-10-16-2-4-20(27)5-3-16)26(37)33(24(17)28-11-18)14-23(35)32-7-6-21(32)15-34;1-27-11-16(10-26-27)15-6-14-7-18(21(31)25-8-13-2-4-17(23)5-3-13)22(32)28(12-19(29)30)20(14)24-9-15;6-3-4-1-2-5-4/h2-5,8-9,11-13,21,34H,6-7,10,14-15H2,1H3,(H,29,36);2-7,9-11H,8,12H2,1H3,(H,25,31)(H,29,30);4-6H,1-3H2
InChIKey	BPALAQADASCVAG-UHFFFAOYSA-N
XLogP	3.78
TPSA	273.72 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	14
Heavy Atoms	75
Complexity	—

Rule	Value
MW ≤ 500	1059.97
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

About azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

Molecular Properties

Lipinski Rule of Five

Analyze azetidin-2-ylmethanol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[2-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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