N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide

C28H27FN8O3 — CID 69294323

IUPACN-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4[nH]ncc4c3)c(F)c2)ccn1
InChIInChI=1S/C28H27FN8O3/c1-16(38)32-25-13-20(9-10-30-25)40-19-6-8-23(21(29)12-19)33-27(39)34-24-15-37(28(2,3)4)36-26(24)17-5-7-22-18(11-17)14-31-35-22/h5-15H,1-4H3,(H,31,35)(H,30,32,38)(H2,33,34,39)
InChIKeyQALSDSLUGNRFPG-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.11
Rot. Bonds6

About N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide

N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide (PubChem CID 69294323) has the molecular formula C28H27FN8O3 and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
PubChem CID69294323
Molecular FormulaC28H27FN8O3
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC NameN-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4[nH]ncc4c3)c(F)c2)ccn1
InChIInChI=1S/C28H27FN8O3/c1-16(38)32-25-13-20(9-10-30-25)40-19-6-8-23(21(29)12-19)33-27(39)34-24-15-37(28(2,3)4)36-26(24)17-5-7-22-18(11-17)14-31-35-22/h5-15H,1-4H3,(H,31,35)(H,30,32,38)(H2,33,34,39)
InChIKeyQALSDSLUGNRFPG-UHFFFAOYSA-N
XLogP6.11
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide (CID 69294323) is N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4[nH]ncc4c3)c(F)c2)ccn1.
What is the InChIKey of N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The InChIKey is QALSDSLUGNRFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O3/c1-16(38)32-25-13-20(9-10-30-25)40-19-6-8-23(21(29)12-19)33-27(39)34-24-15-37(28(2,3)4)36-26(24)17-5-7-22-18(11-17)14-31-35-22/h5-15H,1-4H3,(H,31,35)(H,30,32,38)(H2,33,34,39).
What are the key properties of N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide has a molecular weight of 542.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-tert-butyl-3-(1H-indazol-5-yl)pyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 69294323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).