1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

C30H43Cl2F2N5O3 — CID 90101925

IUPAC1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4F)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.Cl.Cl
InChIInChI=1S/C30H41F2N5O3.2ClH/c1-18-12-35(23(11-33-18)13-36-19(2)15-40-16-20(36)3)14-27(38)37-17-30(4,5)29-26(37)8-21(10-34-29)28(39)24-7-6-22(31)9-25(24)32;;/h6-10,18-20,23,28,33,39H,11-17H2,1-5H3;2*1H/t18-,19-,20-,23-,28-;;/m1../s1
InChIKeyZVLFZLXAHXYXLV-BHUIUBIGSA-N
MW630.61 g/mol
LogP3.68
Rot. Bonds6

About 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 90101925) has the molecular formula C30H43Cl2F2N5O3 and a molecular weight of 630.61 g/mol. Its IUPAC name is 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
PubChem CID90101925
Molecular FormulaC30H43Cl2F2N5O3
Molecular Weight630.61 g/mol
Exact Mass629.27
IUPAC Name1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4F)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.Cl.Cl
InChIInChI=1S/C30H41F2N5O3.2ClH/c1-18-12-35(23(11-33-18)13-36-19(2)15-40-16-20(36)3)14-27(38)37-17-30(4,5)29-26(37)8-21(10-34-29)28(39)24-7-6-22(31)9-25(24)32;;/h6-10,18-20,23,28,33,39H,11-17H2,1-5H3;2*1H/t18-,19-,20-,23-,28-;;/m1../s1
InChIKeyZVLFZLXAHXYXLV-BHUIUBIGSA-N
XLogP3.68
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (CID 90101925) is 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4F)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.Cl.Cl.
What is the InChIKey of 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is ZVLFZLXAHXYXLV-BHUIUBIGSA-N. The full InChI is InChI=1S/C30H41F2N5O3.2ClH/c1-18-12-35(23(11-33-18)13-36-19(2)15-40-16-20(36)3)14-27(38)37-17-30(4,5)29-26(37)8-21(10-34-29)28(39)24-7-6-22(31)9-25(24)32;;/h6-10,18-20,23,28,33,39H,11-17H2,1-5H3;2*1H/t18-,19-,20-,23-,28-;;/m1../s1.
What are the key properties of 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 630.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 90101925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).