(5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H44FN9O3 — CID 153074789

About (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 153074789) has the molecular formula C39H44FN9O3 and a molecular weight of 705.84 g/mol. Its IUPAC name is (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 153074789
• Molecular Formula: C39H44FN9O3
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.36
• IUPAC Name: (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C7=CC=C(c8ncn(C)n8)CC7(C)F)CC6)C5)C4=O)cc23)cn1
• InChI: InChI=1S/C39H44FN9O3/c1-25(2)52-33-10-6-28(21-41-33)35-30-19-29(7-9-32(30)43-44-35)49-18-14-39(37(49)51)13-17-47(23-39)22-34(50)48-15-11-26(12-16-48)31-8-5-27(20-38(31,3)40)36-42-24-46(4)45-36/h5-11,19,21,24-25H,12-18,20,22-23H2,1-4H3,(H,43,44)/t38?,39-/m0/s1
• InChIKey: VMBSKYADVQLPAD-RVFUZGKFSA-N
• XLogP: 5.27
• TPSA: 125.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 153074789) is (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C7=CC=C(c8ncn(C)n8)CC7(C)F)CC6)C5)C4=O)cc23)cn1.

What is the InChIKey of (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is VMBSKYADVQLPAD-RVFUZGKFSA-N. The full InChI is InChI=1S/C39H44FN9O3/c1-25(2)52-33-10-6-28(21-41-33)35-30-19-29(7-9-32(30)43-44-35)49-18-14-39(37(49)51)13-17-47(23-39)22-34(50)48-15-11-26(12-16-48)31-8-5-27(20-38(31,3)40)36-42-24-46(4)45-36/h5-11,19,21,24-25H,12-18,20,22-23H2,1-4H3,(H,43,44)/t38?,39-/m0/s1.

What are the key properties of (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 705.84 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[6-fluoro-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 153074789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).