(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C21H21F2N7O — CID 145427885

IUPAC(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1nn(CC(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C21H21F2N7O/c1-12-17(8-30(29-12)9-18(22)23)28-20-25-4-3-16(27-20)13-5-14(7-24)19-15(6-13)21(2,11-31)10-26-19/h3-6,8,18,26,31H,9-11H2,1-2H3,(H,25,27,28)/t21-/m1/s1
InChIKeySLURKQQVPAOEHD-OAQYLSRUSA-N
MW425.44 g/mol
LogP3.20
Rot. Bonds6

About (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427885) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID145427885
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1nn(CC(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C21H21F2N7O/c1-12-17(8-30(29-12)9-18(22)23)28-20-25-4-3-16(27-20)13-5-14(7-24)19-15(6-13)21(2,11-31)10-26-19/h3-6,8,18,26,31H,9-11H2,1-2H3,(H,25,27,28)/t21-/m1/s1
InChIKeySLURKQQVPAOEHD-OAQYLSRUSA-N
XLogP3.20
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Related Compounds

(3R)-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270736
(3R)-5-[2-[4-fluoro-5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270775
(3R)-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271145
US8962609, Dmx-56
CID 66692231
US8962609, Dmx-74
CID 66693385
5-[2-[(4-fluoro-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580769
5-[2-[[1-[2-(Dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580795
5-[2-[(1-Acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580860
(3R)-5-[5-fluoro-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580926
(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427797
(3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427806
(3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427807

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427885) is (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1nn(CC(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is SLURKQQVPAOEHD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-12-17(8-30(29-12)9-18(22)23)28-20-25-4-3-16(27-20)13-5-14(7-24)19-15(6-13)21(2,11-31)10-26-19/h3-6,8,18,26,31H,9-11H2,1-2H3,(H,25,27,28)/t21-/m1/s1.
What are the key properties of (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 425.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).