2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile

C30H28F2N8 — CID 163825377

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile
SMILESCN1CCN(c2cc3c(cc2C#N)CC(c2cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc24)=N3)CC1
InChIInChI=1S/C30H28F2N8/c1-37-9-11-38(12-10-37)28-16-25-19(13-20(28)17-33)14-26(35-25)23-18-34-40-8-6-29(36-30(23)40)39-7-2-3-27(39)22-15-21(31)4-5-24(22)32/h4-6,8,13,15-16,18,27H,2-3,7,9-12,14H2,1H3/t27-/m1/s1
InChIKeyBEBDREZKMZATQK-HHHXNRCGSA-N
MW538.61 g/mol
LogP4.65
Rot. Bonds4

About 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile (PubChem CID 163825377) has the molecular formula C30H28F2N8 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile
PubChem CID163825377
Molecular FormulaC30H28F2N8
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile
SMILESCN1CCN(c2cc3c(cc2C#N)CC(c2cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc24)=N3)CC1
InChIInChI=1S/C30H28F2N8/c1-37-9-11-38(12-10-37)28-16-25-19(13-20(28)17-33)14-26(35-25)23-18-34-40-8-6-29(36-30(23)40)39-7-2-3-27(39)22-15-21(31)4-5-24(22)32/h4-6,8,13,15-16,18,27H,2-3,7,9-12,14H2,1H3/t27-/m1/s1
InChIKeyBEBDREZKMZATQK-HHHXNRCGSA-N
XLogP4.65
TPSA76.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile with MolForge

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Related Compounds

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile
CID 162503188
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121395278
(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491
6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile
CID 146660161
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 156778152
4-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
CID 156778134
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine
CID 163606883
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 137492639
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 137493349
1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
CID 166802187

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile?
The IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile (CID 163825377) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile.
What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile?
The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile is CN1CCN(c2cc3c(cc2C#N)CC(c2cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc24)=N3)CC1.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile?
The InChIKey is BEBDREZKMZATQK-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28F2N8/c1-37-9-11-38(12-10-37)28-16-25-19(13-20(28)17-33)14-26(35-25)23-18-34-40-8-6-29(36-30(23)40)39-7-2-3-27(39)22-15-21(31)4-5-24(22)32/h4-6,8,13,15-16,18,27H,2-3,7,9-12,14H2,1H3/t27-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile has a molecular weight of 538.61 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile is sourced from PubChem (CID 163825377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).