[(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid

C28H32FN7O4 — CID 170338473

About [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid

[(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid (PubChem CID 170338473) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid
• PubChem CID: 170338473
• Molecular Formula: C28H32FN7O4
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid
• SMILES: Cn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)O)C3=O
• InChI: InChI=1S/C28H32FN7O4/c1-28(2,40)22-7-6-16-10-21(36(23(16)33-22)13-15-4-5-15)25-32-20-11-18-19(31-24(20)34(25)3)8-9-35(26(18)37)14-17(12-29)30-27(38)39/h6-7,10-11,15,17,30,40H,4-5,8-9,12-14H2,1-3H3,(H,38,39)/t17-/m1/s1
• InChIKey: CMVMSRZBWZTDRS-QGZVFWFLSA-N
• XLogP: 3.23
• TPSA: 138.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid (CID 170338473) is [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid is Cn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@@H](CF)NC(=O)O)C3=O.

What is the InChIKey of [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

The InChIKey is CMVMSRZBWZTDRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-28(2,40)22-7-6-16-10-21(36(23(16)33-22)13-15-4-5-15)25-32-20-11-18-19(31-24(20)34(25)3)8-9-35(26(18)37)14-17(12-29)30-27(38)39/h6-7,10-11,15,17,30,40H,4-5,8-9,12-14H2,1-3H3,(H,38,39)/t17-/m1/s1.

What are the key properties of [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid?

[(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid has a molecular weight of 549.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 170338473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).