(1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide

C29H38N6O3 — CID 170090081

About (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide

(1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide (PubChem CID 170090081) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide
• PubChem CID: 170090081
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@@H]3C[C@@]3(C)C[C@H]2C(=O)N[C@@H](C)C(C)C)cn1
• InChI: InChI=1S/C29H38N6O3/c1-16(2)17(3)32-28(38)25-11-29(6)10-22(29)14-34(25)26(37)15-35-24-8-7-20(21-12-30-19(5)31-13-21)9-23(24)27(33-35)18(4)36/h7-9,12-13,16-18,22,25,36H,10-11,14-15H2,1-6H3,(H,32,38)/t17-,18?,22-,25-,29-/m0/s1
• InChIKey: LDBFLSWFYGWLMR-IDJQFOQOSA-N
• XLogP: 3.64
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The IUPAC name of (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide (CID 170090081) is (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide.

What is the SMILES notation for (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The canonical SMILES for (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@@H]3C[C@@]3(C)C[C@H]2C(=O)N[C@@H](C)C(C)C)cn1.

What is the InChIKey of (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?

The InChIKey is LDBFLSWFYGWLMR-IDJQFOQOSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-16(2)17(3)32-28(38)25-11-29(6)10-22(29)14-34(25)26(37)15-35-24-8-7-20(21-12-30-19(5)31-13-21)9-23(24)27(33-35)18(4)36/h7-9,12-13,16-18,22,25,36H,10-11,14-15H2,1-6H3,(H,32,38)/t17-,18?,22-,25-,29-/m0/s1.

What are the key properties of (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide?

(1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,6S)-3-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-methyl-N-[(2S)-3-methylbutan-2-yl]-3-azabicyclo[4.1.0]heptane-4-carboxamide is sourced from PubChem (CID 170090081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).