(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid

C26H28N6O3 — CID 134498255

IUPAC(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid
SMILESCc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)N[C@H](C)CC5)ccc32)cn1
InChIInChI=1S/C26H28N6O3/c1-16-3-4-18-5-6-21(31-26(18)30-16)9-10-35-22-7-8-23-19(11-22)15-29-32(23)24(12-25(33)34)20-13-27-17(2)28-14-20/h5-8,11,13-16,24H,3-4,9-10,12H2,1-2H3,(H,30,31)(H,33,34)/t16-,24+/m1/s1
InChIKeyIEVJUXBVPRRYJM-GYCJOSAFSA-N
MW472.55 g/mol
LogP3.96
Rot. Bonds8

About (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid

(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498255) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498255
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid
SMILESCc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)N[C@H](C)CC5)ccc32)cn1
InChIInChI=1S/C26H28N6O3/c1-16-3-4-18-5-6-21(31-26(18)30-16)9-10-35-22-7-8-23-19(11-22)15-29-32(23)24(12-25(33)34)20-13-27-17(2)28-14-20/h5-8,11,13-16,24H,3-4,9-10,12H2,1-2H3,(H,30,31)(H,33,34)/t16-,24+/m1/s1
InChIKeyIEVJUXBVPRRYJM-GYCJOSAFSA-N
XLogP3.96
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid (CID 134498255) is (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid is Cc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)N[C@H](C)CC5)ccc32)cn1.
What is the InChIKey of (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is IEVJUXBVPRRYJM-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-3-4-18-5-6-21(31-26(18)30-16)9-10-35-22-7-8-23-19(11-22)15-29-32(23)24(12-25(33)34)20-13-27-17(2)28-14-20/h5-8,11,13-16,24H,3-4,9-10,12H2,1-2H3,(H,30,31)(H,33,34)/t16-,24+/m1/s1.
What are the key properties of (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid?
(3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpyrimidin-5-yl)-3-[5-[2-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).