2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol

C24H25ClF4N6O2 — CID 166871686

IUPAC2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol
SMILESCc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O)n3)cc(O[C@@H](C)C(F)(F)F)c12
InChIInChI=1S/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/t12-/m0/s1
InChIKeyJKDVBRSZGMHNFZ-LBPRGKRZSA-N
MW540.95 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol

2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol (PubChem CID 166871686) has the molecular formula C24H25ClF4N6O2 and a molecular weight of 540.95 g/mol. Its IUPAC name is 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol
PubChem CID166871686
Molecular FormulaC24H25ClF4N6O2
Molecular Weight540.95 g/mol
Exact Mass540.17
IUPAC Name2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol
SMILESCc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O)n3)cc(O[C@@H](C)C(F)(F)F)c12
InChIInChI=1S/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/t12-/m0/s1
InChIKeyJKDVBRSZGMHNFZ-LBPRGKRZSA-N
XLogP5.77
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-Chloro-4-(1-methylindazol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 57415537
2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 163496948
US10246456, Example 526
CID 118664083
US10246456, Example 583
CID 118663716
US10246456, Example 500
CID 118663987
US10246456, Example 499
CID 118664507
US10246456, Example 584
CID 118664657
US12011444, Example 83
CID 135333474
N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 86301587
N-(3-ethyl-5-pyrrolidin-3-yloxyphenyl)-5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-amine
CID 86301588
[6-[6-[6-(1-Aminobutyl)pyridin-2-yl]-4-(difluoromethoxy)indazol-1-yl]pyrazin-2-yl]methanol
CID 118664086
1-(3-Aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine
CID 122574523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol (CID 166871686) is 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol is Cc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O)n3)cc(O[C@@H](C)C(F)(F)F)c12.
What is the InChIKey of 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol?
The InChIKey is JKDVBRSZGMHNFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H25ClF4N6O2/c1-11-7-8-30-20(25)18(11)32-21-16-15(37-12(2)24(27,28)29)9-13(17(26)19(16)35(6)33-21)14-10-34(5)22(31-14)23(3,4)36/h7-10,12,36H,1-6H3,(H,32,33)/t12-/m0/s1.
What are the key properties of 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol?
2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol has a molecular weight of 540.95 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 166871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).