3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile

C25H17F2N7O — CID 71554143

IUPAC3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(C#N)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H17F2N7O/c1-35-22-13-30-25(32-24(22)31-16-6-8-29-9-7-16)23-17-4-2-3-5-21(17)34(33-23)14-18-19(26)10-15(12-28)11-20(18)27/h2-11,13H,14H2,1H3,(H,29,30,31,32)
InChIKeyUSXDRGYQHRQCBD-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.84
Rot. Bonds6

About 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile

3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile (PubChem CID 71554143) has the molecular formula C25H17F2N7O and a molecular weight of 469.46 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile
PubChem CID71554143
Molecular FormulaC25H17F2N7O
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(C#N)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H17F2N7O/c1-35-22-13-30-25(32-24(22)31-16-6-8-29-9-7-16)23-17-4-2-3-5-21(17)34(33-23)14-18-19(26)10-15(12-28)11-20(18)27/h2-11,13H,14H2,1H3,(H,29,30,31,32)
InChIKeyUSXDRGYQHRQCBD-UHFFFAOYSA-N
XLogP4.84
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

BMS-181101 free base
CID 177836
N-[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-5-[morpholin-4-yliminomethyl]-pyrimidine-4,6-diamine
CID 24897277
2,4-diamino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 147767838
2,4-diamino-6-[[(1S)-1-(6-fluoro-1-pyridin-4-ylindazol-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 147923264
2,4-diamino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylindazol-3-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 155223192
(R)-4-(8-(3-aminopiperidin-1-yl)-3-(6-fluoro-1-(2-hydroxy-2-methylpropyl)-1H-indazol-5-yl)imidazo[1,2-a]pyrazin-2-yl)-2-fluorobenzonitrile
CID 170262637
US10266548, Example 2-7-3
CID 71553261
US10266548, Example 2-8-1
CID 71553262
US10266548, Example 2-8-2
CID 71553263
US10266548, Example 2-7-2
CID 71553264
2-[1-(4-bromo-2,6-difluorobenzyl)-1H-indazol-3-yl]-5-methoxy-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71553449
US10266548, Example 2-14-1
CID 71553451

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile (CID 71554143) is 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile is COc1cnc(-c2nn(Cc3c(F)cc(C#N)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile?
The InChIKey is USXDRGYQHRQCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O/c1-35-22-13-30-25(32-24(22)31-16-6-8-29-9-7-16)23-17-4-2-3-5-21(17)34(33-23)14-18-19(26)10-15(12-28)11-20(18)27/h2-11,13H,14H2,1H3,(H,29,30,31,32).
What are the key properties of 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile?
3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile has a molecular weight of 469.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71554143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).