(5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one

C30H27F2N7O3 — CID 89487396

About (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 89487396) has the molecular formula C30H27F2N7O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one
• PubChem CID: 89487396
• Molecular Formula: C30H27F2N7O3
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.21
• IUPAC Name: (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@@H]4CCC(=O)N4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C30H27F2N7O3/c1-2-41-20-13-23(31)22(24(32)14-20)16-39-25-6-4-3-5-21(25)28(38-39)30-34-15-26(42-17-19-7-8-27(40)35-19)29(37-30)36-18-9-11-33-12-10-18/h3-6,9-15,19H,2,7-8,16-17H2,1H3,(H,35,40)(H,33,34,36,37)/t19-/m0/s1
• InChIKey: HMTIKOPYGBRZPX-IBGZPJMESA-N
• XLogP: 5.01
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one (CID 89487396) is (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one is CCOc1cc(F)c(Cn2nc(-c3ncc(OC[C@@H]4CCC(=O)N4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one?

The InChIKey is HMTIKOPYGBRZPX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27F2N7O3/c1-2-41-20-13-23(31)22(24(32)14-20)16-39-25-6-4-3-5-21(25)28(38-39)30-34-15-26(42-17-19-7-8-27(40)35-19)29(37-30)36-18-9-11-33-12-10-18/h3-6,9-15,19H,2,7-8,16-17H2,1H3,(H,35,40)(H,33,34,36,37)/t19-/m0/s1.

What are the key properties of (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one?

(5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 571.59 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 89487396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).