[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone

C30H26F3N5O4 — CID 152793739

IUPAC[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone
SMILESCc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC(F)F)c(N4CCOCC4)cc3C2)c1N
InChIInChI=1S/C30H26F3N5O4/c1-17-10-27(41-25-5-3-2-4-22(25)31)35-16-24(17)38-29(34)21(15-36-38)28(39)20-11-18-13-23(37-6-8-40-9-7-37)26(42-30(32)33)14-19(18)12-20/h2-5,10,12-16,30H,6-9,11,34H2,1H3
InChIKeySKKRPULDOBJCGJ-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.35
Rot. Bonds8

About [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone (PubChem CID 152793739) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone
PubChem CID152793739
Molecular FormulaC30H26F3N5O4
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Name[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone
SMILESCc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC(F)F)c(N4CCOCC4)cc3C2)c1N
InChIInChI=1S/C30H26F3N5O4/c1-17-10-27(41-25-5-3-2-4-22(25)31)35-16-24(17)38-29(34)21(15-36-38)28(39)20-11-18-13-23(37-6-8-40-9-7-37)26(42-30(32)33)14-19(18)12-20/h2-5,10,12-16,30H,6-9,11,34H2,1H3
InChIKeySKKRPULDOBJCGJ-UHFFFAOYSA-N
XLogP5.35
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone (CID 152793739) is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone is Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC(F)F)c(N4CCOCC4)cc3C2)c1N.
What is the InChIKey of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone?
The InChIKey is SKKRPULDOBJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-17-10-27(41-25-5-3-2-4-22(25)31)35-16-24(17)38-29(34)21(15-36-38)28(39)20-11-18-13-23(37-6-8-40-9-7-37)26(42-30(32)33)14-19(18)12-20/h2-5,10,12-16,30H,6-9,11,34H2,1H3.
What are the key properties of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone?
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone has a molecular weight of 577.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone is sourced from PubChem (CID 152793739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).