(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

C26H31F2N9O — CID 145427797

IUPAC(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
SMILESCN1CCN(Cc2nn(CC(F)F)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1
InChIInChI=1S/C26H31F2N9O/c1-26(16-38)15-31-24-18(11-29)9-17(10-19(24)26)20-3-4-30-25(32-20)33-21-13-37(14-23(27)28)34-22(21)12-36-7-5-35(2)6-8-36/h3-4,9-10,13,23,31,38H,5-8,12,14-16H2,1-2H3,(H,30,32,33)/t26-/m1/s1
InChIKeyBJBUELHUYHGOIP-AREMUKBSSA-N
MW523.59 g/mol
LogP2.64
Rot. Bonds8

About (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

(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 (PubChem CID 145427797) has the molecular formula C26H31F2N9O and a molecular weight of 523.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145427797
Molecular FormulaC26H31F2N9O
Molecular Weight523.59 g/mol
Exact Mass523.26
IUPAC Name(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
SMILESCN1CCN(Cc2nn(CC(F)F)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1
InChIInChI=1S/C26H31F2N9O/c1-26(16-38)15-31-24-18(11-29)9-17(10-19(24)26)20-3-4-30-25(32-20)33-21-13-37(14-23(27)28)34-22(21)12-36-7-5-35(2)6-8-36/h3-4,9-10,13,23,31,38H,5-8,12,14-16H2,1-2H3,(H,30,32,33)/t26-/m1/s1
InChIKeyBJBUELHUYHGOIP-AREMUKBSSA-N
XLogP2.64
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(Cc2nn(CC(F)F)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1.
What is the InChIKey of (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?
The InChIKey is BJBUELHUYHGOIP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31F2N9O/c1-26(16-38)15-31-24-18(11-29)9-17(10-19(24)26)20-3-4-30-25(32-20)33-21-13-37(14-23(27)28)34-22(21)12-36-7-5-35(2)6-8-36/h3-4,9-10,13,23,31,38H,5-8,12,14-16H2,1-2H3,(H,30,32,33)/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 523.59 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).